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

C7H11F3N4S — CID 115522395

IUPAC3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c8-7(9,10)3-1-2-4-14-5(11)12-13-6(14)15/h1-4H2,(H2,11,12)(H,13,15)
InChIKeyGBNSMXSJAVUADQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.26
Rot. Bonds4

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

3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115522395) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
PubChem CID115522395
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C7H11F3N4S/c8-7(9,10)3-1-2-4-14-5(11)12-13-6(14)15/h1-4H2,(H2,11,12)(H,13,15)
InChIKeyGBNSMXSJAVUADQ-UHFFFAOYSA-N
XLogP2.26
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (CID 115522395) is 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GBNSMXSJAVUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c8-7(9,10)3-1-2-4-14-5(11)12-13-6(14)15/h1-4H2,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 240.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115522395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).