2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C6H7F3N4OS — CID 8706274

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCC(F)(F)F
InChIInChI=1S/C6H7F3N4OS/c7-6(8,9)2-10-4(14)1-15-5-11-3-12-13-5/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyPZGBGCTUTOTKEC-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.58
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 8706274) has the molecular formula C6H7F3N4OS and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID8706274
Molecular FormulaC6H7F3N4OS
Molecular Weight240.21 g/mol
Exact Mass240.03
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCC(F)(F)F
InChIInChI=1S/C6H7F3N4OS/c7-6(8,9)2-10-4(14)1-15-5-11-3-12-13-5/h3H,1-2H2,(H,10,14)(H,11,12,13)
InChIKeyPZGBGCTUTOTKEC-UHFFFAOYSA-N
XLogP0.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 8706274) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1ncn[nH]1)NCC(F)(F)F.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PZGBGCTUTOTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4OS/c7-6(8,9)2-10-4(14)1-15-5-11-3-12-13-5/h3H,1-2H2,(H,10,14)(H,11,12,13).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 240.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 8706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).