N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine

C13H15F3N4S — CID 66215642

IUPACN-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H15F3N4S/c1-17-8-11-9-20(19-18-11)5-6-21-12-4-2-3-10(7-12)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3
InChIKeyJCSBAQKOLHKICN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.81
Rot. Bonds6

About N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine

N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine (PubChem CID 66215642) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
PubChem CID66215642
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC NameN-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H15F3N4S/c1-17-8-11-9-20(19-18-11)5-6-21-12-4-2-3-10(7-12)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3
InChIKeyJCSBAQKOLHKICN-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine 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 N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine (CID 66215642) is N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine is CNCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The InChIKey is JCSBAQKOLHKICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-17-8-11-9-20(19-18-11)5-6-21-12-4-2-3-10(7-12)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3.
What are the key properties of N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine has a molecular weight of 316.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 66215642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).