5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid

C10H7ClN4O3 — CID 152704973

IUPAC5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid
SMILESNc1ccc(Cl)cc1C(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C10H7ClN4O3/c11-4-1-2-6(12)5(3-4)9(16)7-8(10(17)18)14-15-13-7/h1-3H,12H2,(H,17,18)(H,13,14,15)
InChIKeyZSJKFGZPTDMXQA-UHFFFAOYSA-N
MW266.64 g/mol
LogP0.97
Rot. Bonds3

About 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid

5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid (PubChem CID 152704973) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid
PubChem CID152704973
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid
SMILESNc1ccc(Cl)cc1C(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C10H7ClN4O3/c11-4-1-2-6(12)5(3-4)9(16)7-8(10(17)18)14-15-13-7/h1-3H,12H2,(H,17,18)(H,13,14,15)
InChIKeyZSJKFGZPTDMXQA-UHFFFAOYSA-N
XLogP0.97
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
(2,4-dichlorophenyl)-(5-phenyl-2H-triazol-4-yl)methanone
CID 135057764
5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
CID 82372862
[2-(2-amino-5-chlorophenyl)phenyl]-phenylmethanone
CID 139344273
(2-amino-5-chlorophenyl)-pyridazin-3-ylmethanone
CID 15049840
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
2-amino-5-chlorobenzamide;1,2-dihydroquinazoline-4-carboxylic acid
CID 69378595
(2-amino-5-chlorophenyl)-(2-nitrophenyl)methanone
CID 15908933
(2-amino-5-chlorophenyl)-(2-chloro-6-fluorophenyl)methanone
CID 67505353
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid (CID 152704973) is 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid is Nc1ccc(Cl)cc1C(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid?
The InChIKey is ZSJKFGZPTDMXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c11-4-1-2-6(12)5(3-4)9(16)7-8(10(17)18)14-15-13-7/h1-3H,12H2,(H,17,18)(H,13,14,15).
What are the key properties of 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid?
5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid has a molecular weight of 266.64 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-chlorobenzoyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 152704973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).