5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid

C10H6FN5O2 — CID 113394284

IUPAC5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid
SMILESN#Cc1ncn(-c2cc(F)c(C(=O)O)cc2N)n1
InChIInChI=1S/C10H6FN5O2/c11-6-2-8(7(13)1-5(6)10(17)18)16-4-14-9(3-12)15-16/h1-2,4H,13H2,(H,17,18)
InChIKeyGVPHTFIJKSBHLG-UHFFFAOYSA-N
MW247.19 g/mol
LogP0.56
Rot. Bonds2

About 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid

5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid (PubChem CID 113394284) has the molecular formula C10H6FN5O2 and a molecular weight of 247.19 g/mol. Its IUPAC name is 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid
PubChem CID113394284
Molecular FormulaC10H6FN5O2
Molecular Weight247.19 g/mol
Exact Mass247.05
IUPAC Name5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid
SMILESN#Cc1ncn(-c2cc(F)c(C(=O)O)cc2N)n1
InChIInChI=1S/C10H6FN5O2/c11-6-2-8(7(13)1-5(6)10(17)18)16-4-14-9(3-12)15-16/h1-2,4H,13H2,(H,17,18)
InChIKeyGVPHTFIJKSBHLG-UHFFFAOYSA-N
XLogP0.56
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid (CID 113394284) is 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid is N#Cc1ncn(-c2cc(F)c(C(=O)O)cc2N)n1.
What is the InChIKey of 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid?
The InChIKey is GVPHTFIJKSBHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN5O2/c11-6-2-8(7(13)1-5(6)10(17)18)16-4-14-9(3-12)15-16/h1-2,4H,13H2,(H,17,18).
What are the key properties of 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid?
5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid has a molecular weight of 247.19 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-cyano-1,2,4-triazol-1-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 113394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).