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

C5H7F3N4S — CID 64572594

IUPAC3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)1-2-12-3(9)10-11-4(12)13/h1-2H2,(H2,9,10)(H,11,13)
InChIKeyHNWXBLRNYGLFPV-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.48
Rot. Bonds2

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

3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64572594) has the molecular formula C5H7F3N4S and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID64572594
Molecular FormulaC5H7F3N4S
Molecular Weight212.20 g/mol
Exact Mass212.03
IUPAC Name3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)1-2-12-3(9)10-11-4(12)13/h1-2H2,(H2,9,10)(H,11,13)
InChIKeyHNWXBLRNYGLFPV-UHFFFAOYSA-N
XLogP1.48
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-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-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (CID 64572594) is 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HNWXBLRNYGLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4S/c6-5(7,8)1-2-12-3(9)10-11-4(12)13/h1-2H2,(H2,9,10)(H,11,13).
What are the key properties of 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64572594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).