2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C9H16N4O — CID 131638016

IUPAC2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=C1NC2CCCCC2N2CNNC12
InChIInChI=1S/C9H16N4O/c14-9-8-12-10-5-13(8)7-4-2-1-3-6(7)11-9/h6-8,10,12H,1-5H2,(H,11,14)
InChIKeyOMRLPBIRGUWCRT-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.88
Rot. Bonds

About 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 131638016) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID131638016
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=C1NC2CCCCC2N2CNNC12
InChIInChI=1S/C9H16N4O/c14-9-8-12-10-5-13(8)7-4-2-1-3-6(7)11-9/h6-8,10,12H,1-5H2,(H,11,14)
InChIKeyOMRLPBIRGUWCRT-UHFFFAOYSA-N
XLogP-0.88
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 131638016) is 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is O=C1NC2CCCCC2N2CNNC12.
What is the InChIKey of 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is OMRLPBIRGUWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c14-9-8-12-10-5-13(8)7-4-2-1-3-6(7)11-9/h6-8,10,12H,1-5H2,(H,11,14).
What are the key properties of 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 196.25 g/mol, XLogP of -0.88, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,5a,6,7,8,9,9a-decahydro-1H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 131638016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).