[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol

C16H12F4N4O — CID 134807293

IUPAC[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H12F4N4O/c17-11-4-6-12(7-5-11)21-15-22-14(23-24-15)13(25)9-2-1-3-10(8-9)16(18,19)20/h1-8,13,25H,(H2,21,22,23,24)
InChIKeyYWIMWQSDHYHTNR-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.79
Rot. Bonds4

About [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol

[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 134807293) has the molecular formula C16H12F4N4O and a molecular weight of 352.29 g/mol. Its IUPAC name is [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
PubChem CID134807293
Molecular FormulaC16H12F4N4O
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H12F4N4O/c17-11-4-6-12(7-5-11)21-15-22-14(23-24-15)13(25)9-2-1-3-10(8-9)16(18,19)20/h1-8,13,25H,(H2,21,22,23,24)
InChIKeyYWIMWQSDHYHTNR-UHFFFAOYSA-N
XLogP3.79
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol 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-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol (CID 134807293) is [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol is OC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2)n[nH]1.
What is the InChIKey of [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is YWIMWQSDHYHTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O/c17-11-4-6-12(7-5-11)21-15-22-14(23-24-15)13(25)9-2-1-3-10(8-9)16(18,19)20/h1-8,13,25H,(H2,21,22,23,24).
What are the key properties of [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
[3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 352.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 134807293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).