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

C9H14F3N5OS — CID 2418475

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-5(2)3-14-6(18)4-19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18)
InChIKeyPGVAKOFNUFRGBI-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.88
Rot. Bonds5

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2418475) has the molecular formula C9H14F3N5OS and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2418475
Molecular FormulaC9H14F3N5OS
Molecular Weight297.31 g/mol
Exact Mass297.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C9H14F3N5OS/c1-5(2)3-14-6(18)4-19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18)
InChIKeyPGVAKOFNUFRGBI-UHFFFAOYSA-N
XLogP0.88
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylpropyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 2418475) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=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-(2-methylpropyl)acetamide?
The InChIKey is PGVAKOFNUFRGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5OS/c1-5(2)3-14-6(18)4-19-8-16-15-7(17(8)13)9(10,11)12/h5H,3-4,13H2,1-2H3,(H,14,18).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 297.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpropyl)acetamide is sourced from PubChem (CID 2418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).