3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole

C9H17N3O2S — CID 63629618

IUPAC3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCCOC(CSc1n[nH]c(C)n1)OCC
InChIInChI=1S/C9H17N3O2S/c1-4-13-8(14-5-2)6-15-9-10-7(3)11-12-9/h8H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyMPVZLLDMZYBAFO-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.60
Rot. Bonds7

About 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole

3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 63629618) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
PubChem CID63629618
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCCOC(CSc1n[nH]c(C)n1)OCC
InChIInChI=1S/C9H17N3O2S/c1-4-13-8(14-5-2)6-15-9-10-7(3)11-12-9/h8H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyMPVZLLDMZYBAFO-UHFFFAOYSA-N
XLogP1.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole (CID 63629618) is 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole is CCOC(CSc1n[nH]c(C)n1)OCC.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is MPVZLLDMZYBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-4-13-8(14-5-2)6-15-9-10-7(3)11-12-9/h8H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 231.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 63629618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).