1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide

C6H3F3N6S2 — CID 114450247

IUPAC1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C6H3F3N6S2/c7-6(8,9)4-12-13-5(17-4)15-1-11-3(14-15)2(10)16/h1H,(H2,10,16)
InChIKeyWOMPTMMPEGWJFD-UHFFFAOYSA-N
MW280.26 g/mol
LogP0.77
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide

1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide (PubChem CID 114450247) has the molecular formula C6H3F3N6S2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide
PubChem CID114450247
Molecular FormulaC6H3F3N6S2
Molecular Weight280.26 g/mol
Exact Mass279.98
IUPAC Name1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C6H3F3N6S2/c7-6(8,9)4-12-13-5(17-4)15-1-11-3(14-15)2(10)16/h1H,(H2,10,16)
InChIKeyWOMPTMMPEGWJFD-UHFFFAOYSA-N
XLogP0.77
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide (CID 114450247) is 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(-c2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is WOMPTMMPEGWJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N6S2/c7-6(8,9)4-12-13-5(17-4)15-1-11-3(14-15)2(10)16/h1H,(H2,10,16).
What are the key properties of 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide?
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 280.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 114450247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).