2-(3-chloro-4-methylphenyl)benzotriazol-5-amine

C13H11ClN4 — CID 960733

IUPAC2-(3-chloro-4-methylphenyl)benzotriazol-5-amine
SMILESCc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl
InChIInChI=1S/C13H11ClN4/c1-8-2-4-10(7-11(8)14)18-16-12-5-3-9(15)6-13(12)17-18/h2-7H,15H2,1H3
InChIKeyNUFGUKUYOSAPGT-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.96
Rot. Bonds1

About 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine

2-(3-chloro-4-methylphenyl)benzotriazol-5-amine (PubChem CID 960733) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)benzotriazol-5-amine
PubChem CID960733
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name2-(3-chloro-4-methylphenyl)benzotriazol-5-amine
SMILESCc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl
InChIInChI=1S/C13H11ClN4/c1-8-2-4-10(7-11(8)14)18-16-12-5-3-9(15)6-13(12)17-18/h2-7H,15H2,1H3
InChIKeyNUFGUKUYOSAPGT-UHFFFAOYSA-N
XLogP2.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)-2H-1,2,3-benzotriazol-5-ylamine
CID 721114
6-methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-amine
CID 736271
6-chloro-2-phenyl-2H-benzotriazol-5-amine
CID 736374
2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-amine
CID 822280
2-(3,4-Dimethyl-phenyl)-2H-benzotriazol-5-ylamine
CID 835193
2-(4-chlorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine
CID 921808
2-(3-Chlorophenyl)-2H-benzotriazol-5-amine
CID 721110
2-(4-ethylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine
CID 783935
2-(2,4-Dimethylphenyl)-5-benzotriazolamine
CID 802111
5-Amino-2-(p-tolyl)-2h-benzotriazole
CID 721095
2-(4-isopropylphenyl)-2H-benzo[d][1,2,3]triazol-5-amine
CID 960810
6-Methyl-2-phenylbenzotriazol-5-amine
CID 614180

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine (CID 960733) is 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine is Cc1ccc(-n2nc3ccc(N)cc3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine?
The InChIKey is NUFGUKUYOSAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-2-4-10(7-11(8)14)18-16-12-5-3-9(15)6-13(12)17-18/h2-7H,15H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine?
2-(3-chloro-4-methylphenyl)benzotriazol-5-amine has a molecular weight of 258.71 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)benzotriazol-5-amine is sourced from PubChem (CID 960733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).