[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

C10H9F3N4S — CID 43528826

IUPAC[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeyFPUXJXCCEFATHR-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.43
Rot. Bonds3

About [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 43528826) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
PubChem CID43528826
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeyFPUXJXCCEFATHR-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]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 [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (CID 43528826) is [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is NCc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F.
What is the InChIKey of [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is FPUXJXCCEFATHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17).
What are the key properties of [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 274.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 43528826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).