2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid

C10H7ClN4O3 — CID 169403056

IUPAC2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid
SMILESNC(=O)c1n[nH]nc1-c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C10H7ClN4O3/c11-5-3-1-2-4(10(17)18)6(5)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15)
InChIKeyJYHFJOKATKVTHU-UHFFFAOYSA-N
MW266.64 g/mol
LogP0.92
Rot. Bonds3

About 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid

2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid (PubChem CID 169403056) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid
PubChem CID169403056
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid
SMILESNC(=O)c1n[nH]nc1-c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C10H7ClN4O3/c11-5-3-1-2-4(10(17)18)6(5)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15)
InChIKeyJYHFJOKATKVTHU-UHFFFAOYSA-N
XLogP0.92
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,6-dichloro-2-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402307
5-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402340
5-(2,6-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402103
5-(2,6-dichloro-4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169404212
5-(2-chloro-4-phenylphenyl)-2H-triazole-4-carboxamide
CID 169403250
5-[4-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxamide
CID 169403301
3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
CID 135133043
5-[2-[(2-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402786
5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107
5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403698
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 155250572
2-(2,6-dichlorophenyl)benzamide
CID 67032434

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid?
The IUPAC name of 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid (CID 169403056) is 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid.
What is the SMILES notation for 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid?
The canonical SMILES for 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid is NC(=O)c1n[nH]nc1-c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid?
The InChIKey is JYHFJOKATKVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c11-5-3-1-2-4(10(17)18)6(5)7-8(9(12)16)14-15-13-7/h1-3H,(H2,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid?
2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid has a molecular weight of 266.64 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamoyl-2H-triazol-4-yl)-3-chlorobenzoic acid is sourced from PubChem (CID 169403056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).