2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone

C17H14FN3O — CID 53319964

IUPAC2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone
SMILESCc1cc(-c2cn(CC(=O)c3ccccc3)nn2)ccc1F
InChIInChI=1S/C17H14FN3O/c1-12-9-14(7-8-15(12)18)16-10-21(20-19-16)11-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyOKRLFJJQXFWIAA-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone

2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone (PubChem CID 53319964) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone
PubChem CID53319964
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone
SMILESCc1cc(-c2cn(CC(=O)c3ccccc3)nn2)ccc1F
InChIInChI=1S/C17H14FN3O/c1-12-9-14(7-8-15(12)18)16-10-21(20-19-16)11-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyOKRLFJJQXFWIAA-UHFFFAOYSA-N
XLogP3.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone (CID 53319964) is 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone is Cc1cc(-c2cn(CC(=O)c3ccccc3)nn2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone?
The InChIKey is OKRLFJJQXFWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-12-9-14(7-8-15(12)18)16-10-21(20-19-16)11-17(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone?
2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone has a molecular weight of 295.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 53319964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).