1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone

C12H10F3N3O — CID 62580153

IUPAC1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(-n2cc(C(=O)C(F)(F)F)nn2)cc1C
InChIInChI=1S/C12H10F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h3-6H,1-2H3
InChIKeyDMMUUWHTPUKPFZ-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.63
Rot. Bonds2

About 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580153) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580153
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(-n2cc(C(=O)C(F)(F)F)nn2)cc1C
InChIInChI=1S/C12H10F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h3-6H,1-2H3
InChIKeyDMMUUWHTPUKPFZ-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580153) is 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone is Cc1ccc(-n2cc(C(=O)C(F)(F)F)nn2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is DMMUUWHTPUKPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h3-6H,1-2H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 269.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).