4,5-diethoxy-2-methyl-1,2,4-triazol-3-one

C7H13N3O3 — CID 22973876

IUPAC4,5-diethoxy-2-methyl-1,2,4-triazol-3-one
SMILESCCOc1nn(C)c(=O)n1OCC
InChIInChI=1S/C7H13N3O3/c1-4-12-6-8-9(3)7(11)10(6)13-5-2/h4-5H2,1-3H3
InChIKeyDALQXVBOVBLHGL-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.57
Rot. Bonds4

About 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one

4,5-diethoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 22973876) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-diethoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID22973876
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4,5-diethoxy-2-methyl-1,2,4-triazol-3-one
SMILESCCOc1nn(C)c(=O)n1OCC
InChIInChI=1S/C7H13N3O3/c1-4-12-6-8-9(3)7(11)10(6)13-5-2/h4-5H2,1-3H3
InChIKeyDALQXVBOVBLHGL-UHFFFAOYSA-N
XLogP-0.57
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one (CID 22973876) is 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one is CCOc1nn(C)c(=O)n1OCC.
What is the InChIKey of 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is DALQXVBOVBLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-4-12-6-8-9(3)7(11)10(6)13-5-2/h4-5H2,1-3H3.
What are the key properties of 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one?
4,5-diethoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 187.20 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22973876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).