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

C8H15N3O2 — CID 20577141

IUPAC3-(diethoxymethyl)-4-methyl-1,2,4-triazole
SMILESCCOC(OCC)c1nncn1C
InChIInChI=1S/C8H15N3O2/c1-4-12-8(13-5-2)7-10-9-6-11(7)3/h6,8H,4-5H2,1-3H3
InChIKeyOINIAPWUEZVGMF-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.89
Rot. Bonds5

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

3-(diethoxymethyl)-4-methyl-1,2,4-triazole (PubChem CID 20577141) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(diethoxymethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(diethoxymethyl)-4-methyl-1,2,4-triazole
PubChem CID20577141
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name3-(diethoxymethyl)-4-methyl-1,2,4-triazole
SMILESCCOC(OCC)c1nncn1C
InChIInChI=1S/C8H15N3O2/c1-4-12-8(13-5-2)7-10-9-6-11(7)3/h6,8H,4-5H2,1-3H3
InChIKeyOINIAPWUEZVGMF-UHFFFAOYSA-N
XLogP0.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
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-(diethoxymethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(diethoxymethyl)-4-methyl-1,2,4-triazole (CID 20577141) is 3-(diethoxymethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(diethoxymethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(diethoxymethyl)-4-methyl-1,2,4-triazole is CCOC(OCC)c1nncn1C.
What is the InChIKey of 3-(diethoxymethyl)-4-methyl-1,2,4-triazole?
The InChIKey is OINIAPWUEZVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-4-12-8(13-5-2)7-10-9-6-11(7)3/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-(diethoxymethyl)-4-methyl-1,2,4-triazole?
3-(diethoxymethyl)-4-methyl-1,2,4-triazole has a molecular weight of 185.23 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 20577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).