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

C11H20N4O3S — CID 9377317

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCOC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-3-4-6-15-10(17)13-14-11(15)19-8-9(16)12-5-7-18-2/h3-8H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyREDSWKAZEMLRCH-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.23
Rot. Bonds9

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 9377317) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID9377317
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCOC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-3-4-6-15-10(17)13-14-11(15)19-8-9(16)12-5-7-18-2/h3-8H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyREDSWKAZEMLRCH-UHFFFAOYSA-N
XLogP0.23
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 9377317) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is CCCCn1c(SCC(=O)NCCOC)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is REDSWKAZEMLRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-3-4-6-15-10(17)13-14-11(15)19-8-9(16)12-5-7-18-2/h3-8H2,1-2H3,(H,12,16)(H,13,17).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 288.37 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 9377317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).