4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione

C7H7F6N3S — CID 103310061

IUPAC4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H7F6N3S/c1-2-16-4(14-15-5(16)17)3(6(8,9)10)7(11,12)13/h3H,2H2,1H3,(H,15,17)
InChIKeySVALNLTYCGXZLL-UHFFFAOYSA-N
MW279.21 g/mol
LogP3.17
Rot. Bonds2

About 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 103310061) has the molecular formula C7H7F6N3S and a molecular weight of 279.21 g/mol. Its IUPAC name is 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID103310061
Molecular FormulaC7H7F6N3S
Molecular Weight279.21 g/mol
Exact Mass279.03
IUPAC Name4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H7F6N3S/c1-2-16-4(14-15-5(16)17)3(6(8,9)10)7(11,12)13/h3H,2H2,1H3,(H,15,17)
InChIKeySVALNLTYCGXZLL-UHFFFAOYSA-N
XLogP3.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.17
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-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263753
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
CID 71669085
4-ethyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 55008735
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290343
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione (CID 103310061) is 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(C(C(F)(F)F)C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SVALNLTYCGXZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N3S/c1-2-16-4(14-15-5(16)17)3(6(8,9)10)7(11,12)13/h3H,2H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103310061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).