2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide

C10H15F3N6O2S — CID 3533848

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C10H15F3N6O2S/c1-9(2,3)16-7(21)15-5(20)4-22-8-18-17-6(19(8)14)10(11,12)13/h4,14H2,1-3H3,(H2,15,16,20,21)
InChIKeyJODZFLALZREFKX-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.73
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide (PubChem CID 3533848) has the molecular formula C10H15F3N6O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
PubChem CID3533848
Molecular FormulaC10H15F3N6O2S
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C10H15F3N6O2S/c1-9(2,3)16-7(21)15-5(20)4-22-8-18-17-6(19(8)14)10(11,12)13/h4,14H2,1-3H3,(H2,15,16,20,21)
InChIKeyJODZFLALZREFKX-UHFFFAOYSA-N
XLogP0.73
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.73
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-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide (CID 3533848) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide is CC(C)(C)NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is JODZFLALZREFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N6O2S/c1-9(2,3)16-7(21)15-5(20)4-22-8-18-17-6(19(8)14)10(11,12)13/h4,14H2,1-3H3,(H2,15,16,20,21).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 340.33 g/mol, XLogP of 0.73, 3 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-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 3533848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).