2-(4-chlorophenyl)benzotriazol-5-amine

C12H9ClN4 — CID 721114

IUPAC2-(4-chlorophenyl)benzotriazol-5-amine
SMILESNc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C12H9ClN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2
InChIKeyGEQWBCPSXJTWRI-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.66
Rot. Bonds1

About 2-(4-chlorophenyl)benzotriazol-5-amine

2-(4-chlorophenyl)benzotriazol-5-amine (PubChem CID 721114) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)benzotriazol-5-amine
PubChem CID721114
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name2-(4-chlorophenyl)benzotriazol-5-amine
SMILESNc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C12H9ClN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2
InChIKeyGEQWBCPSXJTWRI-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)benzotriazol-5-amine?
The IUPAC name of 2-(4-chlorophenyl)benzotriazol-5-amine (CID 721114) is 2-(4-chlorophenyl)benzotriazol-5-amine.
What is the SMILES notation for 2-(4-chlorophenyl)benzotriazol-5-amine?
The canonical SMILES for 2-(4-chlorophenyl)benzotriazol-5-amine is Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)benzotriazol-5-amine?
The InChIKey is GEQWBCPSXJTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-8-1-4-10(5-2-8)17-15-11-6-3-9(14)7-12(11)16-17/h1-7H,14H2.
What are the key properties of 2-(4-chlorophenyl)benzotriazol-5-amine?
2-(4-chlorophenyl)benzotriazol-5-amine has a molecular weight of 244.69 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)benzotriazol-5-amine is sourced from PubChem (CID 721114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).