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

C3H4F2N4S — CID 170922232

IUPAC4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
SMILESNN1C(=S)N=NC1C(F)F
InChIInChI=1S/C3H4F2N4S/c4-1(5)2-7-8-3(10)9(2)6/h1-2H,6H2
InChIKeyJSNQWVQCJVGVOH-UHFFFAOYSA-N
MW166.16 g/mol
LogP0.50
Rot. Bonds1

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

4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione (PubChem CID 170922232) has the molecular formula C3H4F2N4S and a molecular weight of 166.16 g/mol. Its IUPAC name is 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
PubChem CID170922232
Molecular FormulaC3H4F2N4S
Molecular Weight166.16 g/mol
Exact Mass166.01
IUPAC Name4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
SMILESNN1C(=S)N=NC1C(F)F
InChIInChI=1S/C3H4F2N4S/c4-1(5)2-7-8-3(10)9(2)6/h1-2H,6H2
InChIKeyJSNQWVQCJVGVOH-UHFFFAOYSA-N
XLogP0.50
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-(difluoromethyl)-3H-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

Related Compounds

1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione
CID 3034248
1-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 18924569
1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
CID 63226693
1-(2,2,3,3-tetrafluoropropyl)-2H-tetrazole-5-thione
CID 106290492
1-(2,2-difluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 115407856
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
CID 115520988
1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130948217
1-(1,1-difluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130992840
4-amino-3-(trifluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922231
4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione
CID 170922242
4-amino-3-methyl-3H-1,2,4-triazole-5-thione
CID 88625342
1-Amino-4-ethyltetrazole-5-thione
CID 88802403

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione (CID 170922232) is 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione is NN1C(=S)N=NC1C(F)F.
What is the InChIKey of 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione?
The InChIKey is JSNQWVQCJVGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2N4S/c4-1(5)2-7-8-3(10)9(2)6/h1-2H,6H2.
What are the key properties of 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione?
4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione has a molecular weight of 166.16 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170922232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).