1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C12H10F3N3O — CID 112735754

IUPAC1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C12H10F3N3O/c1-18-7-10(16-17-18)11(19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyLNPUHARNXIKCOZ-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.26
Rot. Bonds3

About 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 112735754) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID112735754
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C12H10F3N3O/c1-18-7-10(16-17-18)11(19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyLNPUHARNXIKCOZ-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102811683
1-(2-propylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114972242
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107047310
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
1-(6-methyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114971487
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 112735754) is 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is Cn1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LNPUHARNXIKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-7-10(16-17-18)11(19)6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 269.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 112735754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).