1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide

C6H7F3N4S — CID 64566164

IUPAC1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)1-2-13-3-11-5(12-13)4(10)14/h3H,1-2H2,(H2,10,14)
InChIKeyNXZBHSRQWFPYKK-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.86
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide

1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 64566164) has the molecular formula C6H7F3N4S and a molecular weight of 224.21 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide
PubChem CID64566164
Molecular FormulaC6H7F3N4S
Molecular Weight224.21 g/mol
Exact Mass224.03
IUPAC Name1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)1-2-13-3-11-5(12-13)4(10)14/h3H,1-2H2,(H2,10,14)
InChIKeyNXZBHSRQWFPYKK-UHFFFAOYSA-N
XLogP0.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
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 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide (CID 64566164) is 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CCC(F)(F)F)n1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is NXZBHSRQWFPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4S/c7-6(8,9)1-2-13-3-11-5(12-13)4(10)14/h3H,1-2H2,(H2,10,14).
What are the key properties of 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide?
1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 224.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 64566164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).