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

C7H13N3O2 — CID 18670731

IUPAC1-(diethoxymethyl)-1,2,4-triazole
SMILESCCOC(OCC)n1cncn1
InChIInChI=1S/C7H13N3O2/c1-3-11-7(12-4-2)10-6-8-5-9-10/h5-7H,3-4H2,1-2H3
InChIKeyBFYYAMMWKCRKDG-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.81
Rot. Bonds5

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

1-(diethoxymethyl)-1,2,4-triazole (PubChem CID 18670731) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(diethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(diethoxymethyl)-1,2,4-triazole
PubChem CID18670731
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1-(diethoxymethyl)-1,2,4-triazole
SMILESCCOC(OCC)n1cncn1
InChIInChI=1S/C7H13N3O2/c1-3-11-7(12-4-2)10-6-8-5-9-10/h5-7H,3-4H2,1-2H3
InChIKeyBFYYAMMWKCRKDG-UHFFFAOYSA-N
XLogP0.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.81
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 1-(diethoxymethyl)-1,2,4-triazole?
The IUPAC name of 1-(diethoxymethyl)-1,2,4-triazole (CID 18670731) is 1-(diethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(diethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 1-(diethoxymethyl)-1,2,4-triazole is CCOC(OCC)n1cncn1.
What is the InChIKey of 1-(diethoxymethyl)-1,2,4-triazole?
The InChIKey is BFYYAMMWKCRKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-11-7(12-4-2)10-6-8-5-9-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(diethoxymethyl)-1,2,4-triazole?
1-(diethoxymethyl)-1,2,4-triazole has a molecular weight of 171.20 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 18670731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).