3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione

C6H8F3N3S — CID 63227091

IUPAC3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C6H8F3N3S/c1-4-10-11-5(13)12(4)3-2-6(7,8)9/h2-3H2,1H3,(H,11,13)
InChIKeyNJFOGJJGMCWRSW-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.20
Rot. Bonds2

About 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione

3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63227091) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID63227091
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C6H8F3N3S/c1-4-10-11-5(13)12(4)3-2-6(7,8)9/h2-3H2,1H3,(H,11,13)
InChIKeyNJFOGJJGMCWRSW-UHFFFAOYSA-N
XLogP2.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione 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-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (CID 63227091) is 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NJFOGJJGMCWRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-4-10-11-5(13)12(4)3-2-6(7,8)9/h2-3H2,1H3,(H,11,13).
What are the key properties of 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.21 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63227091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).