4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione

C3H3ClF2N4S — CID 170922242

IUPAC4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione
SMILESNN1C(=S)N=NC1C(F)(F)Cl
InChIInChI=1S/C3H3ClF2N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h1H,7H2
InChIKeySBAFSAGYMZEPIH-UHFFFAOYSA-N
MW200.60 g/mol
LogP1.07
Rot. Bonds1

About 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione

4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione (PubChem CID 170922242) has the molecular formula C3H3ClF2N4S and a molecular weight of 200.60 g/mol. Its IUPAC name is 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione
PubChem CID170922242
Molecular FormulaC3H3ClF2N4S
Molecular Weight200.60 g/mol
Exact Mass199.97
IUPAC Name4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione
SMILESNN1C(=S)N=NC1C(F)(F)Cl
InChIInChI=1S/C3H3ClF2N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h1H,7H2
InChIKeySBAFSAGYMZEPIH-UHFFFAOYSA-N
XLogP1.07
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.60
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 18924569
1-(2,2-difluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 115407856
4-amino-3-(trifluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922231
4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922232

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione (CID 170922242) is 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione is NN1C(=S)N=NC1C(F)(F)Cl.
What is the InChIKey of 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione?
The InChIKey is SBAFSAGYMZEPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClF2N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h1H,7H2.
What are the key properties of 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione?
4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione has a molecular weight of 200.60 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[chloro(difluoro)methyl]-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170922242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).