2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

C11H17F3N6O2S — CID 46803176

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C11H17F3N6O2S/c1-5(2)4-16-9(22)17-7(21)6(3)23-10-19-18-8(20(10)15)11(12,13)14/h5-6H,4,15H2,1-3H3,(H2,16,17,21,22)
InChIKeyGBVWMEPMUPXPLN-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.97
Rot. Bonds5

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (PubChem CID 46803176) has the molecular formula C11H17F3N6O2S and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
PubChem CID46803176
Molecular FormulaC11H17F3N6O2S
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
SMILESCC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C11H17F3N6O2S/c1-5(2)4-16-9(22)17-7(21)6(3)23-10-19-18-8(20(10)15)11(12,13)14/h5-6H,4,15H2,1-3H3,(H2,16,17,21,22)
InChIKeyGBVWMEPMUPXPLN-UHFFFAOYSA-N
XLogP0.97
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide (CID 46803176) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is CC(C)CNC(=O)NC(=O)C(C)Sc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
The InChIKey is GBVWMEPMUPXPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N6O2S/c1-5(2)4-16-9(22)17-7(21)6(3)23-10-19-18-8(20(10)15)11(12,13)14/h5-6H,4,15H2,1-3H3,(H2,16,17,21,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide has a molecular weight of 354.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide is sourced from PubChem (CID 46803176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).