3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid

C10H8FN3O2 — CID 172531977

IUPAC3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2F)nn1
InChIInChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)7-3-2-6(10(15)16)4-8(7)11/h2-5H,1H3,(H,15,16)
InChIKeyPLWLLFBMJAKLBK-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.32
Rot. Bonds2

About 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid

3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid (PubChem CID 172531977) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
PubChem CID172531977
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2F)nn1
InChIInChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)7-3-2-6(10(15)16)4-8(7)11/h2-5H,1H3,(H,15,16)
InChIKeyPLWLLFBMJAKLBK-UHFFFAOYSA-N
XLogP1.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-(1-methyltriazol-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid (CID 172531977) is 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid is Cn1cc(-c2ccc(C(=O)O)cc2F)nn1.
What is the InChIKey of 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The InChIKey is PLWLLFBMJAKLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)7-3-2-6(10(15)16)4-8(7)11/h2-5H,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 172531977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).