3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C9H17N3O2S — CID 58603915

IUPAC3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCOC(OCC)c1nnc(SC)n1C
InChIInChI=1S/C9H17N3O2S/c1-5-13-8(14-6-2)7-10-11-9(15-4)12(7)3/h8H,5-6H2,1-4H3
InChIKeySCEFNKXNAXQWKG-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.61
Rot. Bonds6

About 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 58603915) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID58603915
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCOC(OCC)c1nnc(SC)n1C
InChIInChI=1S/C9H17N3O2S/c1-5-13-8(14-6-2)7-10-11-9(15-4)12(7)3/h8H,5-6H2,1-4H3
InChIKeySCEFNKXNAXQWKG-UHFFFAOYSA-N
XLogP1.61
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 58603915) is 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is CCOC(OCC)c1nnc(SC)n1C.
What is the InChIKey of 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is SCEFNKXNAXQWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-5-13-8(14-6-2)7-10-11-9(15-4)12(7)3/h8H,5-6H2,1-4H3.
What are the key properties of 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 231.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 58603915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).