2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C7H9F3N4O2S — CID 47106385

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H9F3N4O2S/c1-14-5(16)12-13-6(14)17-2-4(15)11-3-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,16)
InChIKeyILKNXESUESFYAS-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.12
Rot. Bonds4

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 47106385) has the molecular formula C7H9F3N4O2S and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID47106385
Molecular FormulaC7H9F3N4O2S
Molecular Weight270.24 g/mol
Exact Mass270.04
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H9F3N4O2S/c1-14-5(16)12-13-6(14)17-2-4(15)11-3-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,16)
InChIKeyILKNXESUESFYAS-UHFFFAOYSA-N
XLogP-0.12
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 47106385) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ILKNXESUESFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2S/c1-14-5(16)12-13-6(14)17-2-4(15)11-3-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,16).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 270.24 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 47106385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).