(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

C12H16F3N3O — CID 114213427

IUPAC(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCCn1nncc1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c1-2-18-10(7-16-17-18)11(19)8-4-3-5-9(6-8)12(13,14)15/h7-9H,2-6H2,1H3
InChIKeyLGPFBDZVAUFTNF-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.85
Rot. Bonds3

About (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 114213427) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID114213427
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCCn1nncc1C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c1-2-18-10(7-16-17-18)11(19)8-4-3-5-9(6-8)12(13,14)15/h7-9H,2-6H2,1H3
InChIKeyLGPFBDZVAUFTNF-UHFFFAOYSA-N
XLogP2.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (CID 114213427) is (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is CCn1nncc1C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is LGPFBDZVAUFTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-18-10(7-16-17-18)11(19)8-4-3-5-9(6-8)12(13,14)15/h7-9H,2-6H2,1H3.
What are the key properties of (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
(3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 275.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 114213427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).