2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C8H7F3N6O2 — CID 25962261

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC1=NC(=NN1CC(=O)NC(=O)NCC(F)(F)F)C#N
InChIInChI=1S/C8H7F3N6O2/c9-8(10,11)3-13-7(19)15-6(18)2-17-4-14-5(1-12)16-17/h4H,2-3H2,(H2,13,15,18,19)
InChIKeyLHYUMYLHOKAFRU-UHFFFAOYSA-N
MW276.18 g/mol
LogP0.80
Rot. Bonds3

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 25962261) has the molecular formula C8H7F3N6O2 and a molecular weight of 276.18 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID25962261
Molecular FormulaC8H7F3N6O2
Molecular Weight276.18 g/mol
Exact Mass276.06
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESC1=NC(=NN1CC(=O)NC(=O)NCC(F)(F)F)C#N
InChIInChI=1S/C8H7F3N6O2/c9-8(10,11)3-13-7(19)15-6(18)2-17-4-14-5(1-12)16-17/h4H,2-3H2,(H2,13,15,18,19)
InChIKeyLHYUMYLHOKAFRU-UHFFFAOYSA-N
XLogP0.80
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity403

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 25962261) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is C1=NC(=NN1CC(=O)NC(=O)NCC(F)(F)F)C#N.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is LHYUMYLHOKAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6O2/c9-8(10,11)3-13-7(19)15-6(18)2-17-4-14-5(1-12)16-17/h4H,2-3H2,(H2,13,15,18,19).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 276.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 25962261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).