3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

C11H21N3O3S — CID 63630277

IUPAC3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(OCC)OCC)n[nH]c1=O
InChIInChI=1S/C11H21N3O3S/c1-4-7-14-10(15)12-13-11(14)18-8-9(16-5-2)17-6-3/h9H,4-8H2,1-3H3,(H,12,15)
InChIKeyOLVPYUOHGPZSLL-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.47
Rot. Bonds9

About 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63630277) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63630277
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(OCC)OCC)n[nH]c1=O
InChIInChI=1S/C11H21N3O3S/c1-4-7-14-10(15)12-13-11(14)18-8-9(16-5-2)17-6-3/h9H,4-8H2,1-3H3,(H,12,15)
InChIKeyOLVPYUOHGPZSLL-UHFFFAOYSA-N
XLogP1.47
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63099313
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 107511387
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 65443398
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64537769

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 63630277) is 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(OCC)OCC)n[nH]c1=O.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OLVPYUOHGPZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-4-7-14-10(15)12-13-11(14)18-8-9(16-5-2)17-6-3/h9H,4-8H2,1-3H3,(H,12,15).
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 275.37 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63630277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).