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

C18H16FN3O — CID 25268881

IUPAC2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(F)c(C)c3)nn2)cc1
InChIInChI=1S/C18H16FN3O/c1-12-3-5-14(6-4-12)18(23)11-22-10-17(20-21-22)15-7-8-16(19)13(2)9-15/h3-10H,11H2,1-2H3
InChIKeyVDIAMTDLFFVVSF-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.58
Rot. Bonds4

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

2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 25268881) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID25268881
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(F)c(C)c3)nn2)cc1
InChIInChI=1S/C18H16FN3O/c1-12-3-5-14(6-4-12)18(23)11-22-10-17(20-21-22)15-7-8-16(19)13(2)9-15/h3-10H,11H2,1-2H3
InChIKeyVDIAMTDLFFVVSF-UHFFFAOYSA-N
XLogP3.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.58
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-(4-methylphenyl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone (CID 25268881) is 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc(-c3ccc(F)c(C)c3)nn2)cc1.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is VDIAMTDLFFVVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-12-3-5-14(6-4-12)18(23)11-22-10-17(20-21-22)15-7-8-16(19)13(2)9-15/h3-10H,11H2,1-2H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone?
2-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 309.34 g/mol, XLogP of 3.58, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 25268881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).