1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone

C17H14FN3O — CID 135010562

IUPAC1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nnn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C17H14FN3O/c1-11-17(14-5-3-13(4-6-14)12(2)22)19-20-21(11)16-9-7-15(18)8-10-16/h3-10H,1-2H3
InChIKeyHHPCBMNHMSMJFD-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone

1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone (PubChem CID 135010562) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone
PubChem CID135010562
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2nnn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C17H14FN3O/c1-11-17(14-5-3-13(4-6-14)12(2)22)19-20-21(11)16-9-7-15(18)8-10-16/h3-10H,1-2H3
InChIKeyHHPCBMNHMSMJFD-UHFFFAOYSA-N
XLogP3.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone (CID 135010562) is 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-c2nnn(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone?
The InChIKey is HHPCBMNHMSMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-11-17(14-5-3-13(4-6-14)12(2)22)19-20-21(11)16-9-7-15(18)8-10-16/h3-10H,1-2H3.
What are the key properties of 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone?
1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone has a molecular weight of 295.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 135010562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).