4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine

C17H21F3N4O — CID 138481351

IUPAC4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(N)CC1
InChIInChI=1S/C17H21F3N4O/c1-24-15(22-23-16(24)11-5-7-13(21)8-6-11)10-25-14-4-2-3-12(9-14)17(18,19)20/h2-4,9,11,13H,5-8,10,21H2,1H3
InChIKeyBVNFEWQXWWUKRA-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.40
Rot. Bonds4

About 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine

4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 138481351) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID138481351
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(N)CC1
InChIInChI=1S/C17H21F3N4O/c1-24-15(22-23-16(24)11-5-7-13(21)8-6-11)10-25-14-4-2-3-12(9-14)17(18,19)20/h2-4,9,11,13H,5-8,10,21H2,1H3
InChIKeyBVNFEWQXWWUKRA-UHFFFAOYSA-N
XLogP3.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine 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-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 138481351) is 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(N)CC1.
What is the InChIKey of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is BVNFEWQXWWUKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-24-15(22-23-16(24)11-5-7-13(21)8-6-11)10-25-14-4-2-3-12(9-14)17(18,19)20/h2-4,9,11,13H,5-8,10,21H2,1H3.
What are the key properties of 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine?
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 354.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 138481351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).