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

C5H7F2N3S — CID 115407727

IUPAC4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C5H7F2N3S/c1-3-8-9-5(11)10(3)2-4(6)7/h4H,2H2,1H3,(H,9,11)
InChIKeyVICLBWSGUPIGGV-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.51
Rot. Bonds2

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

4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115407727) has the molecular formula C5H7F2N3S and a molecular weight of 179.20 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115407727
Molecular FormulaC5H7F2N3S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C5H7F2N3S/c1-3-8-9-5(11)10(3)2-4(6)7/h4H,2H2,1H3,(H,9,11)
InChIKeyVICLBWSGUPIGGV-UHFFFAOYSA-N
XLogP1.51
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 64597597
4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 59755600
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326337
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
CID 79363266
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 106005765
3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
CID 143798794
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 115407727) is 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VICLBWSGUPIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3S/c1-3-8-9-5(11)10(3)2-4(6)7/h4H,2H2,1H3,(H,9,11).
What are the key properties of 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 179.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115407727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).