4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one

C6H11N3O — CID 18737982

IUPAC4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(C)c1=O
InChIInChI=1S/C6H11N3O/c1-4-9-5(2)7-8(3)6(9)10/h4H2,1-3H3
InChIKeyFNVFQSSBQWOZOF-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.09
Rot. Bonds1

About 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one

4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 18737982) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID18737982
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(C)c1=O
InChIInChI=1S/C6H11N3O/c1-4-9-5(2)7-8(3)6(9)10/h4H2,1-3H3
InChIKeyFNVFQSSBQWOZOF-UHFFFAOYSA-N
XLogP-0.09
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one (CID 18737982) is 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one is CCn1c(C)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is FNVFQSSBQWOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-4-9-5(2)7-8(3)6(9)10/h4H2,1-3H3.
What are the key properties of 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one?
4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 141.17 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18737982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).