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

C13H13F3N4O2S — CID 2081647

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)n[nH]c1=O
InChIInChI=1S/C13H13F3N4O2S/c1-2-5-20-12(22)18-19-13(20)23-6-9(21)17-8-4-3-7(14)10(15)11(8)16/h3-4H,2,5-6H2,1H3,(H,17,21)(H,18,22)
InChIKeyJMNSBGCVJVVCGG-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.13
Rot. Bonds6

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2081647) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2081647
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)n[nH]c1=O
InChIInChI=1S/C13H13F3N4O2S/c1-2-5-20-12(22)18-19-13(20)23-6-9(21)17-8-4-3-7(14)10(15)11(8)16/h3-4H,2,5-6H2,1H3,(H,17,21)(H,18,22)
InChIKeyJMNSBGCVJVVCGG-UHFFFAOYSA-N
XLogP2.13
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 2081647) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is JMNSBGCVJVVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-2-5-20-12(22)18-19-13(20)23-6-9(21)17-8-4-3-7(14)10(15)11(8)16/h3-4H,2,5-6H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 346.33 g/mol, XLogP of 2.13, 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-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2081647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).