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

C12H11ClN4O3 — CID 28789404

IUPAC4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c13-8-1-2-9(12(19)20)10(5-8)16-11(18)3-4-17-7-14-6-15-17/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20)
InChIKeyAFMZXFHPVCGBEC-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.66
Rot. Bonds5

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

4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 28789404) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
PubChem CID28789404
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c13-8-1-2-9(12(19)20)10(5-8)16-11(18)3-4-17-7-14-6-15-17/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20)
InChIKeyAFMZXFHPVCGBEC-UHFFFAOYSA-N
XLogP1.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-(2-chloro-5-iodophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 113255623
4-bromo-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 107812375
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 125433118
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (CID 28789404) is 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is O=C(CCn1cncn1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is AFMZXFHPVCGBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-8-1-2-9(12(19)20)10(5-8)16-11(18)3-4-17-7-14-6-15-17/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20).
What are the key properties of 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 294.70 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 28789404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).