4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one

C7H13N3O2 — CID 18737981

IUPAC4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCOn1c(CC)nn(C)c1=O
InChIInChI=1S/C7H13N3O2/c1-4-6-8-9(3)7(11)10(6)12-5-2/h4-5H2,1-3H3
InChIKeyNYZRLHWTUBQYDU-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.41
Rot. Bonds3

About 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one

4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 18737981) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID18737981
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCOn1c(CC)nn(C)c1=O
InChIInChI=1S/C7H13N3O2/c1-4-6-8-9(3)7(11)10(6)12-5-2/h4-5H2,1-3H3
InChIKeyNYZRLHWTUBQYDU-UHFFFAOYSA-N
XLogP-0.41
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one (CID 18737981) is 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one is CCOn1c(CC)nn(C)c1=O.
What is the InChIKey of 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is NYZRLHWTUBQYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-4-6-8-9(3)7(11)10(6)12-5-2/h4-5H2,1-3H3.
What are the key properties of 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one?
4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18737981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).