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

C9H13F3N4O2S — CID 2126220

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H13F3N4O2S/c1-2-3-16-7(18)14-15-8(16)19-4-6(17)13-5-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,14,18)
InChIKeyUZJVSUJHSPKANR-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.75
Rot. Bonds6

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2126220) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2126220
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H13F3N4O2S/c1-2-3-16-7(18)14-15-8(16)19-4-6(17)13-5-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,14,18)
InChIKeyUZJVSUJHSPKANR-UHFFFAOYSA-N
XLogP0.75
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2126220) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is CCCn1c(SCC(=O)NCC(F)(F)F)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UZJVSUJHSPKANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-2-3-16-7(18)14-15-8(16)19-4-6(17)13-5-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 298.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).