3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione

C10H16F3N3S — CID 113327842

IUPAC3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3S/c1-2-5-8-14-15-9(17)16(8)7-4-3-6-10(11,12)13/h2-7H2,1H3,(H,15,17)
InChIKeySBIUCZYKHAMVNZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.63
Rot. Bonds6

About 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione

3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113327842) has the molecular formula C10H16F3N3S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
PubChem CID113327842
Molecular FormulaC10H16F3N3S
Molecular Weight267.32 g/mol
Exact Mass267.10
IUPAC Name3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3S/c1-2-5-8-14-15-9(17)16(8)7-4-3-6-10(11,12)13/h2-7H2,1H3,(H,15,17)
InChIKeySBIUCZYKHAMVNZ-UHFFFAOYSA-N
XLogP3.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.63
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 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (CID 113327842) is 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SBIUCZYKHAMVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S/c1-2-5-8-14-15-9(17)16(8)7-4-3-6-10(11,12)13/h2-7H2,1H3,(H,15,17).
What are the key properties of 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 267.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).