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

C13H9ClN4O — CID 155512321

IUPAC(3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
SMILESNc1cc(C(=O)n2nnc3ccccc32)ccc1Cl
InChIInChI=1S/C13H9ClN4O/c14-9-6-5-8(7-10(9)15)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2
InChIKeyUXEDYDCSNBQYFJ-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.36
Rot. Bonds1

About (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone

(3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone (PubChem CID 155512321) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
PubChem CID155512321
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name(3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
SMILESNc1cc(C(=O)n2nnc3ccccc32)ccc1Cl
InChIInChI=1S/C13H9ClN4O/c14-9-6-5-8(7-10(9)15)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2
InChIKeyUXEDYDCSNBQYFJ-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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Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
Itsa-1
CID 771910
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 24790967
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
1-methyl-N-phenyl-1H-benzotriazole-5-carboxamide
CID 900745
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
1-(3-methylbenzoyl)-1H-1,2,3-benzotriazole
CID 834536
1-(3-fluorobenzoyl)-1H-1,2,3-benzotriazole
CID 807814
1-methyl-N-(4-methylphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 900757
N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide
CID 2201551

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The IUPAC name of (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone (CID 155512321) is (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone.
What is the SMILES notation for (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The canonical SMILES for (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone is Nc1cc(C(=O)n2nnc3ccccc32)ccc1Cl.
What is the InChIKey of (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
The InChIKey is UXEDYDCSNBQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-9-6-5-8(7-10(9)15)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H,15H2.
What are the key properties of (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone?
(3-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 (3-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone is sourced from PubChem (CID 155512321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).