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

C12H16F3N3O — CID 64740851

IUPAC1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC1CCC(n2cc(C(=O)C(F)(F)F)nn2)CC1C
InChIInChI=1S/C12H16F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h6-9H,3-5H2,1-2H3
InChIKeyKLZOCNBBHXRQIX-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.02
Rot. Bonds2

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

1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 64740851) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID64740851
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC1CCC(n2cc(C(=O)C(F)(F)F)nn2)CC1C
InChIInChI=1S/C12H16F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h6-9H,3-5H2,1-2H3
InChIKeyKLZOCNBBHXRQIX-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.02
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-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 64740851) is 1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3,4-dimethylcyclohexyl)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-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is KLZOCNBBHXRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7-3-4-9(5-8(7)2)18-6-10(16-17-18)11(19)12(13,14)15/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3,4-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 275.27 g/mol, XLogP of 3.02, 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-dimethylcyclohexyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 64740851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).