3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one

C8H15N3O3 — CID 97178608

IUPAC3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOC(OCC)c1n[nH]c(=O)n1C
InChIInChI=1S/C8H15N3O3/c1-4-13-7(14-5-2)6-9-10-8(12)11(6)3/h7H,4-5H2,1-3H3,(H,10,12)
InChIKeyPDJHCSCCPSHATE-UHFFFAOYSA-N
MW201.23 g/mol
LogP0.18
Rot. Bonds5

About 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 97178608) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID97178608
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOC(OCC)c1n[nH]c(=O)n1C
InChIInChI=1S/C8H15N3O3/c1-4-13-7(14-5-2)6-9-10-8(12)11(6)3/h7H,4-5H2,1-3H3,(H,10,12)
InChIKeyPDJHCSCCPSHATE-UHFFFAOYSA-N
XLogP0.18
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.18
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-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 97178608) is 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one is CCOC(OCC)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is PDJHCSCCPSHATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-4-13-7(14-5-2)6-9-10-8(12)11(6)3/h7H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 201.23 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 97178608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).