2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid

C16H11F2N3O2 — CID 86686517

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2/c17-12-5-1-10(2-6-12)15-19-16(21(20-15)9-14(22)23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,22,23)
InChIKeyQYRWNMUWXSTRMB-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.97
Rot. Bonds4

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 86686517) has the molecular formula C16H11F2N3O2 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID86686517
Molecular FormulaC16H11F2N3O2
Molecular Weight315.28 g/mol
Exact Mass315.08
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2/c17-12-5-1-10(2-6-12)15-19-16(21(20-15)9-14(22)23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,22,23)
InChIKeyQYRWNMUWXSTRMB-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic 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 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid (CID 86686517) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is QYRWNMUWXSTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2/c17-12-5-1-10(2-6-12)15-19-16(21(20-15)9-14(22)23)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,22,23).
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 315.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 86686517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).