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

C12H12N4O3 — CID 28788777

IUPAC4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N4O3/c17-11(5-6-16-8-13-7-14-16)15-10-3-1-9(2-4-10)12(18)19/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyKTLSFGZUFBRILZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.01
Rot. Bonds5

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

4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 28788777) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
PubChem CID28788777
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N4O3/c17-11(5-6-16-8-13-7-14-16)15-10-3-1-9(2-4-10)12(18)19/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyKTLSFGZUFBRILZ-UHFFFAOYSA-N
XLogP1.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
4-bromo-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 107812375
2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 62034643
N-(4-sulfamoylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 60709326
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
CID 19584106
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-(4-indazol-1-ylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 75444619
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (CID 28788777) is 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is O=C(CCn1cncn1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is KTLSFGZUFBRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-11(5-6-16-8-13-7-14-16)15-10-3-1-9(2-4-10)12(18)19/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 28788777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).