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

C4H5F3N4S — CID 64573012

IUPAC3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-11-2(8)9-10-3(11)12/h1H2,(H2,8,9)(H,10,12)
InChIKeyZCDRAAFWCLUNCA-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.09
Rot. Bonds1

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

3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64573012) has the molecular formula C4H5F3N4S and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID64573012
Molecular FormulaC4H5F3N4S
Molecular Weight198.17 g/mol
Exact Mass198.02
IUPAC Name3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-11-2(8)9-10-3(11)12/h1H2,(H2,8,9)(H,10,12)
InChIKeyZCDRAAFWCLUNCA-UHFFFAOYSA-N
XLogP1.09
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 64573012) is 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCDRAAFWCLUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4S/c5-4(6,7)1-11-2(8)9-10-3(11)12/h1H2,(H2,8,9)(H,10,12).
What are the key properties of 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 198.17 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).