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

C10H19N3O3S — CID 55249365

IUPAC3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCOC(CSc1n[nH]c(=O)n1CC)OCC
InChIInChI=1S/C10H19N3O3S/c1-4-13-9(14)11-12-10(13)17-7-8(15-5-2)16-6-3/h8H,4-7H2,1-3H3,(H,11,14)
InChIKeyHTEYWHCWYBKYMH-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.08
Rot. Bonds8

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

3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55249365) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55249365
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCOC(CSc1n[nH]c(=O)n1CC)OCC
InChIInChI=1S/C10H19N3O3S/c1-4-13-9(14)11-12-10(13)17-7-8(15-5-2)16-6-3/h8H,4-7H2,1-3H3,(H,11,14)
InChIKeyHTEYWHCWYBKYMH-UHFFFAOYSA-N
XLogP1.08
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one (CID 55249365) is 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one is CCOC(CSc1n[nH]c(=O)n1CC)OCC.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is HTEYWHCWYBKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-4-13-9(14)11-12-10(13)17-7-8(15-5-2)16-6-3/h8H,4-7H2,1-3H3,(H,11,14).
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 261.35 g/mol, XLogP of 1.08, 8 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55249365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).