3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid

C11H9ClN4O3 — CID 115348267

IUPAC3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1ccnn1)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C11H9ClN4O3/c12-8-3-7(11(18)19)4-9(5-8)14-10(17)6-16-2-1-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19)
InChIKeyBKZWNWLJQAJIRN-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.27
Rot. Bonds4

About 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid

3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 115348267) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
PubChem CID115348267
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1ccnn1)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C11H9ClN4O3/c12-8-3-7(11(18)19)4-9(5-8)14-10(17)6-16-2-1-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19)
InChIKeyBKZWNWLJQAJIRN-UHFFFAOYSA-N
XLogP1.27
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)-2-(triazol-1-yl)acetamide
CID 82885275
3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid
CID 167822851
N-(4-bromo-3-chlorophenyl)-2-(triazol-1-yl)acetamide
CID 103824714
3-[[2-(triazol-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 115348197
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291663
3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 81369984
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291668
N-(4-hydroxy-3-methylphenyl)-2-(triazol-1-yl)acetamide
CID 113290212
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348490
N-[5-chloro-2-(propylamino)phenyl]-2-(triazol-1-yl)acetamide
CID 75448832
N-[3-(methylaminomethyl)phenyl]-2-(triazol-1-yl)acetamide
CID 81481429

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (CID 115348267) is 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is O=C(Cn1ccnn1)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is BKZWNWLJQAJIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c12-8-3-7(11(18)19)4-9(5-8)14-10(17)6-16-2-1-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19).
What are the key properties of 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 280.67 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 115348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).