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

C7H13N3O — CID 20818625

IUPAC2,5-diethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC)c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-4-6-8-10(5-2)7(11)9(6)3/h4-5H2,1-3H3
InChIKeyLMDBYEMYYYJRIU-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds2

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

2,5-diethyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 20818625) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2,5-diethyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-diethyl-4-methyl-1,2,4-triazol-3-one
PubChem CID20818625
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2,5-diethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(CC)c(=O)n1C
InChIInChI=1S/C7H13N3O/c1-4-6-8-10(5-2)7(11)9(6)3/h4-5H2,1-3H3
InChIKeyLMDBYEMYYYJRIU-UHFFFAOYSA-N
XLogP0.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2,5-diethyl-4-methyl-1,2,4-triazol-3-one (CID 20818625) is 2,5-diethyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-diethyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-diethyl-4-methyl-1,2,4-triazol-3-one is CCc1nn(CC)c(=O)n1C.
What is the InChIKey of 2,5-diethyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is LMDBYEMYYYJRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-6-8-10(5-2)7(11)9(6)3/h4-5H2,1-3H3.
What are the key properties of 2,5-diethyl-4-methyl-1,2,4-triazol-3-one?
2,5-diethyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20818625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).