1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone

C17H15FN4O — CID 970076

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O/c1-12(23)22-17(19-11-13-7-9-15(18)10-8-13)20-16(21-22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyYCLZQWWIYVBQDV-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.36
Rot. Bonds4

About 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone

1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 970076) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
PubChem CID970076
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O/c1-12(23)22-17(19-11-13-7-9-15(18)10-8-13)20-16(21-22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20,21)
InChIKeyYCLZQWWIYVBQDV-UHFFFAOYSA-N
XLogP3.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone 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

12-Benzyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035275
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
1-(3,5-Diphenyl-1,2,4-triazol-1-yl)ethanone
CID 19835803
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
4-(2-Fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767465
4-(2-Fluorophenyl)-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
CID 135767467
2-(2-fluorophenyl)-8,9,10,11-tetrahydro-7H-cyclohepta[e][1,2,4]triazolo-[1,5-c]pyrimidin-5(6H)one
CID 135767471
12-Benzyl-4-(3-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767475
2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767477
12-Benzyl-4-(4-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767480
11-Benzyl-4-(2-fluorophenyl)-10-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4-trien-7-one
CID 136034797

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone (CID 970076) is 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is YCLZQWWIYVBQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-12(23)22-17(19-11-13-7-9-15(18)10-8-13)20-16(21-22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20,21).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 310.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 970076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).