4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one

C17H14FN3O2 — CID 164994601

IUPAC4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O
InChIInChI=1S/C17H14FN3O2/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+
InChIKeyUWEHBOKOYUGJMA-NSCUHMNNSA-N
MW311.32 g/mol
LogP2.88
Rot. Bonds3

About 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one

4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 164994601) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID164994601
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O
InChIInChI=1S/C17H14FN3O2/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+
InChIKeyUWEHBOKOYUGJMA-NSCUHMNNSA-N
XLogP2.88
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one 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

4-(5-fluoro-2-methylphenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56722264
3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde
CID 139552154
4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 141309355
4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 141309369
4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
CID 141309371
4-(2,3-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-one
CID 143232558
4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 171837606
4-[2-(2-Fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 174451326
4-(4-fluorophenyl)-5-[2-(2-hydroxyphenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56716198
1-(3-Fluorophenyl)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]urea
CID 60483120
4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 164994602
1-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1,3-diazinan-2-one
CID 165014628

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one (CID 164994601) is 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one is Cc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O.
What is the InChIKey of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UWEHBOKOYUGJMA-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-8-13(9-15(18)16(11)22)3-2-12-4-6-14(7-5-12)21-10-19-20-17(21)23/h2-10,22H,1H3,(H,20,23)/b3-2+.
What are the key properties of 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one?
4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 311.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3-fluoro-4-hydroxy-5-methylphenyl)ethenyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164994601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).