4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

C18H22F3N3O — CID 138484973

IUPAC4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCC1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C18H22F3N3O/c1-12-6-8-13(9-7-12)17-23-22-16(24(17)2)11-25-15-5-3-4-14(10-15)18(19,20)21/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyRNSIGFOYVZLAJC-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.71
Rot. Bonds4

About 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (PubChem CID 138484973) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
PubChem CID138484973
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCC1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1
InChIInChI=1S/C18H22F3N3O/c1-12-6-8-13(9-7-12)17-23-22-16(24(17)2)11-25-15-5-3-4-14(10-15)18(19,20)21/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyRNSIGFOYVZLAJC-UHFFFAOYSA-N
XLogP4.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole 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 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (CID 138484973) is 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is CC1CCC(c2nnc(COc3cccc(C(F)(F)F)c3)n2C)CC1.
What is the InChIKey of 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The InChIKey is RNSIGFOYVZLAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-12-6-8-13(9-7-12)17-23-22-16(24(17)2)11-25-15-5-3-4-14(10-15)18(19,20)21/h3-5,10,12-13H,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole has a molecular weight of 353.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylcyclohexyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is sourced from PubChem (CID 138484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).