1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one

C12H12FN3O — CID 107046860

IUPAC1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2ccc(F)cc2)nn1
InChIInChI=1S/C12H12FN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyBMHJCLUTUMABOA-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.31
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one

1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107046860) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107046860
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)Cc2ccc(F)cc2)nn1
InChIInChI=1S/C12H12FN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyBMHJCLUTUMABOA-UHFFFAOYSA-N
XLogP1.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046831
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062804
1-(4-fluorophenyl)-3-(6-methyl-2-pyridinyl)propan-2-one
CID 175317074
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
2-[4-[(1-methyltriazol-4-yl)methylamino]phenyl]acetamide
CID 55113606
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one (CID 107046860) is 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is BMHJCLUTUMABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-16-8-11(14-15-16)7-12(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one?
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 233.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107046860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).