4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

C14H14FN5O — CID 50971270

IUPAC4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2)n1CCc1ccc(F)cc1
InChIInChI=1S/C14H14FN5O/c15-12-3-1-11(2-4-12)5-7-20-13(17-18-14(20)21)9-19-8-6-16-10-19/h1-4,6,8,10H,5,7,9H2,(H,18,21)
InChIKeyBJNPVJFDSKRLJY-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.20
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50971270) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50971270
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2)n1CCc1ccc(F)cc1
InChIInChI=1S/C14H14FN5O/c15-12-3-1-11(2-4-12)5-7-20-13(17-18-14(20)21)9-19-8-6-16-10-19/h1-4,6,8,10H,5,7,9H2,(H,18,21)
InChIKeyBJNPVJFDSKRLJY-UHFFFAOYSA-N
XLogP1.20
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956526
4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50952916
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
CID 3835002
3-(imidazol-1-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 130585923
N-[(2R)-4-(4-fluorophenyl)butan-2-yl]-2-(imidazol-1-ylmethyl)benzamide
CID 51591760
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55721620
2-(2,4-difluorophenoxy)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 31987382
5-fluoro-2-(imidazol-1-ylmethyl)pyridine
CID 126784137
N-[2-(4-fluorophenyl)ethyl]imidazole-1-carboxamide
CID 28818830
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol
CID 22762796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50971270) is 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cn2ccnc2)n1CCc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BJNPVJFDSKRLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-12-3-1-11(2-4-12)5-7-20-13(17-18-14(20)21)9-19-8-6-16-10-19/h1-4,6,8,10H,5,7,9H2,(H,18,21).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 287.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50971270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).