2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid

C17H13ClN4O3 — CID 53367715

IUPAC2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C17H13ClN4O3/c18-14-8-12(5-6-15(14)22-10-19-9-20-22)21-16(23)7-11-3-1-2-4-13(11)17(24)25/h1-6,8-10H,7H2,(H,21,23)(H,24,25)
InChIKeyXOLGTJJVEKDXLC-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid

2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid (PubChem CID 53367715) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
PubChem CID53367715
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C17H13ClN4O3/c18-14-8-12(5-6-15(14)22-10-19-9-20-22)21-16(23)7-11-3-1-2-4-13(11)17(24)25/h1-6,8-10H,7H2,(H,21,23)(H,24,25)
InChIKeyXOLGTJJVEKDXLC-UHFFFAOYSA-N
XLogP2.80
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 72936303
2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid
CID 56762074
2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid
CID 10318194
2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 60748562
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
CID 104601404
N-[3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55813284
2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzoic acid
CID 56763571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid (CID 53367715) is 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid?
The InChIKey is XOLGTJJVEKDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-14-8-12(5-6-15(14)22-10-19-9-20-22)21-16(23)7-11-3-1-2-4-13(11)17(24)25/h1-6,8-10H,7H2,(H,21,23)(H,24,25).
What are the key properties of 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid?
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid has a molecular weight of 356.77 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 53367715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).