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

C6H8F3N3S — CID 115389711

IUPAC4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3S/c1-2-3-12-4(6(7,8)9)10-11-5(12)13/h2-3H2,1H3,(H,11,13)
InChIKeyOBSAHOYKNMUJBB-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.37
Rot. Bonds2

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

4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389711) has the molecular formula C6H8F3N3S and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389711
Molecular FormulaC6H8F3N3S
Molecular Weight211.21 g/mol
Exact Mass211.04
IUPAC Name4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C6H8F3N3S/c1-2-3-12-4(6(7,8)9)10-11-5(12)13/h2-3H2,1H3,(H,11,13)
InChIKeyOBSAHOYKNMUJBB-UHFFFAOYSA-N
XLogP2.37
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 115389711) is 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CCCn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OBSAHOYKNMUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S/c1-2-3-12-4(6(7,8)9)10-11-5(12)13/h2-3H2,1H3,(H,11,13).
What are the key properties of 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).