2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid

C12H11FN4O3 — CID 60750143

IUPAC2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN4O3/c13-10-2-1-8(5-9(10)12(19)20)16-11(18)3-4-17-7-14-6-15-17/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20)
InChIKeyMSILSXKLGWYRJE-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.14
Rot. Bonds5

About 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid

2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (PubChem CID 60750143) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
PubChem CID60750143
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cncn1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN4O3/c13-10-2-1-8(5-9(10)12(19)20)16-11(18)3-4-17-7-14-6-15-17/h1-2,5-7H,3-4H2,(H,16,18)(H,19,20)
InChIKeyMSILSXKLGWYRJE-UHFFFAOYSA-N
XLogP1.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822852
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 62034643
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-(4-bromo-2,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 65499520
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
N-(3-fluorophenyl)-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzamide
CID 47063443

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid (CID 60750143) is 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is O=C(CCn1cncn1)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is MSILSXKLGWYRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-10-2-1-8(5-9(10)12(19)20)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 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid?
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 60750143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).