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

C10H17F2N3S — CID 165463702

IUPAC4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C10H17F2N3S/c1-2-3-4-5-6-9-13-14-10(16)15(9)7-8(11)12/h8H,2-7H2,1H3,(H,14,16)
InChIKeyRAXFQMIXDFYVCP-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.33
Rot. Bonds7

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

4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione (PubChem CID 165463702) has the molecular formula C10H17F2N3S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione
PubChem CID165463702
Molecular FormulaC10H17F2N3S
Molecular Weight249.33 g/mol
Exact Mass249.11
IUPAC Name4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1CC(F)F
InChIInChI=1S/C10H17F2N3S/c1-2-3-4-5-6-9-13-14-10(16)15(9)7-8(11)12/h8H,2-7H2,1H3,(H,14,16)
InChIKeyRAXFQMIXDFYVCP-UHFFFAOYSA-N
XLogP3.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione (CID 165463702) is 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione is CCCCCCc1n[nH]c(=S)n1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RAXFQMIXDFYVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N3S/c1-2-3-4-5-6-9-13-14-10(16)15(9)7-8(11)12/h8H,2-7H2,1H3,(H,14,16).
What are the key properties of 4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione?
4-(2,2-difluoroethyl)-3-hexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.33 g/mol, XLogP of 3.33, 7 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-hexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165463702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).