(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone

C13H9ClN4O — CID 134859829

IUPAC(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
SMILESNc1cc(Cl)ccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C13H9ClN4O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2
InChIKeyLJLOQHNVOZVAPB-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.36
Rot. Bonds1

About (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone

(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone (PubChem CID 134859829) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
PubChem CID134859829
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
SMILESNc1cc(Cl)ccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C13H9ClN4O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2
InChIKeyLJLOQHNVOZVAPB-UHFFFAOYSA-N
XLogP2.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The IUPAC name of (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone (CID 134859829) is (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone.
What is the SMILES notation for (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The canonical SMILES for (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone is Nc1cc(Cl)ccc1C(=O)n1nnc2ccccc21.
What is the InChIKey of (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The InChIKey is LJLOQHNVOZVAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2.
What are the key properties of (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone has a molecular weight of 272.70 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone is sourced from PubChem (CID 134859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).