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

C5H5F3N4S — CID 62949613

IUPAC1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)1-12-2-10-4(11-12)3(9)13/h2H,1H2,(H2,9,13)
InChIKeyCWIBVLPQZVRIJY-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.47
Rot. Bonds2

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

1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62949613) has the molecular formula C5H5F3N4S and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide
PubChem CID62949613
Molecular FormulaC5H5F3N4S
Molecular Weight210.18 g/mol
Exact Mass210.02
IUPAC Name1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)1-12-2-10-4(11-12)3(9)13/h2H,1H2,(H2,9,13)
InChIKeyCWIBVLPQZVRIJY-UHFFFAOYSA-N
XLogP0.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.47
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-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide (CID 62949613) is 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(CC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is CWIBVLPQZVRIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4S/c6-5(7,8)1-12-2-10-4(11-12)3(9)13/h2H,1H2,(H2,9,13).
What are the key properties of 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide?
1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 210.18 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).