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

C18H17FN4O — CID 2973030

IUPAC1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c1-12-3-7-15(8-4-12)17-21-18(23(22-17)13(2)24)20-11-14-5-9-16(19)10-6-14/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyHJGFYEXHYLXQIW-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.66
Rot. Bonds4

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

1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 2973030) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID2973030
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c1-12-3-7-15(8-4-12)17-21-18(23(22-17)13(2)24)20-11-14-5-9-16(19)10-6-14/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyHJGFYEXHYLXQIW-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-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-[5-hydroxy-2-(4-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanamide
CID 135520923
N-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
1-(3,5-Diphenyl-1,2,4-triazol-1-yl)ethanone
CID 19835803
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
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
12-Ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035273
1-acetyl-N-(4-fluorobenzyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970076
N-benzyl-1-(methoxyacetyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 978166
N-(4-fluorobenzyl)-1-(methoxyacetyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2209252
N-(4-fluorobenzyl)-1-(methoxyacetyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 2973644

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone (CID 2973030) is 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is HJGFYEXHYLXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-12-3-7-15(8-4-12)17-21-18(23(22-17)13(2)24)20-11-14-5-9-16(19)10-6-14/h3-10H,11H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone?
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 324.36 g/mol, XLogP of 3.66, 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-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 2973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).