3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C11H15N5O — CID 158030201

IUPAC3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCc1cn(C2=CC3CN(C2)C(=O)N3C)nn1
InChIInChI=1S/C11H15N5O/c1-3-8-5-16(13-12-8)10-4-9-6-15(7-10)11(17)14(9)2/h4-5,9H,3,6-7H2,1-2H3
InChIKeyFHBZDADFZQMOPT-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.43
Rot. Bonds2

About 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 158030201) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID158030201
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCc1cn(C2=CC3CN(C2)C(=O)N3C)nn1
InChIInChI=1S/C11H15N5O/c1-3-8-5-16(13-12-8)10-4-9-6-15(7-10)11(17)14(9)2/h4-5,9H,3,6-7H2,1-2H3
InChIKeyFHBZDADFZQMOPT-UHFFFAOYSA-N
XLogP0.43
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 158030201) is 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CCc1cn(C2=CC3CN(C2)C(=O)N3C)nn1.
What is the InChIKey of 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is FHBZDADFZQMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-3-8-5-16(13-12-8)10-4-9-6-15(7-10)11(17)14(9)2/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 233.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyltriazol-1-yl)-6-methyl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 158030201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).