BENZOTRIAZOLE

From www.fda.gov

2D Structure
CID	7220
IUPAC Name	2H-benzotriazole
InChI	InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChI Key	QRUDEWIWKLJBPS-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=NNN=C2C=C1
Molecular Formula	C6H5N3
Wikipedia	benzotriazole

From Pubchem

Property Name	Property Value
Molecular Weight	119.127
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	92.5
CACTVS Substructure Key Fingerprint	A A A D c Y B j A A A A A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B 8 A A A H A A Y A A A A C A i B F g A w w L A C A A C i A S R i Q A C C B A Q g E g A Y u C A w d J g I Y K K A k Z G A I A B g g A A I y A c Q A A A A A A A A A A A A A C A A A A A A A A A A Q A A A A A A A A A = =
Topological Polar Surface Area	41.6
Monoisotopic Mass	119.048
Exact Mass	119.048
XLogP3	None
XLogP3-AA	1.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9726
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5235
P-glycoprotein Substrate	Non-substrate	0.7629
P-glycoprotein Inhibitor	Non-inhibitor	0.9504
P-glycoprotein Inhibitor	Non-inhibitor	0.9791
Renal Organic Cation Transporter	Non-inhibitor	0.8017
Distribution
Subcellular localization	Mitochondria	0.5696
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8638
CYP450 2D6 Substrate	Non-substrate	0.8946
CYP450 3A4 Substrate	Non-substrate	0.7592
CYP450 1A2 Inhibitor	Inhibitor	0.6031
CYP450 2C9 Inhibitor	Non-inhibitor	0.9552
CYP450 2D6 Inhibitor	Non-inhibitor	0.9204
CYP450 2C19 Inhibitor	Non-inhibitor	0.9677
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8268
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8647
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9583
AMES Toxicity	AMES toxic	0.9055
Carcinogens	Non-carcinogens	0.9032
Fish Toxicity	High FHMT	0.8881
Tetrahymena Pyriformis Toxicity	High TPT	0.8163
Honey Bee Toxicity	Low HBT	0.6233
Biodegradation	Not ready biodegradable	0.9657
Acute Oral Toxicity	III	0.7854
Carcinogenicity (Three-class)	Non-required	0.6943

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8426	LogS
Caco-2 Permeability	1.1211	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2965	LD50, mol/kg
Fish Toxicity	1.4534	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0885	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzotriazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzotriazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Triazoles Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).