2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C7H8F3N5OS — CID 62950183

IUPAC2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(=S)c1ncn(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N5OS/c8-7(9,10)2-12-4(16)1-15-3-13-6(14-15)5(11)17/h3H,1-2H2,(H2,11,17)(H,12,16)
InChIKeyGKNAQHPCYBSTED-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.41
Rot. Bonds4

About 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 62950183) has the molecular formula C7H8F3N5OS and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID62950183
Molecular FormulaC7H8F3N5OS
Molecular Weight267.24 g/mol
Exact Mass267.04
IUPAC Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(=S)c1ncn(CC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C7H8F3N5OS/c8-7(9,10)2-12-4(16)1-15-3-13-6(14-15)5(11)17/h3H,1-2H2,(H2,11,17)(H,12,16)
InChIKeyGKNAQHPCYBSTED-UHFFFAOYSA-N
XLogP-0.41
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 62950183) is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is NC(=S)c1ncn(CC(=O)NCC(F)(F)F)n1.
What is the InChIKey of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GKNAQHPCYBSTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5OS/c8-7(9,10)2-12-4(16)1-15-3-13-6(14-15)5(11)17/h3H,1-2H2,(H2,11,17)(H,12,16).
What are the key properties of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 267.24 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 62950183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).