2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H22N4O2 — CID 62937352

IUPAC2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCCCNCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H22N4O2/c1-18-10-4-6-13-7-9-16-12(17)15-8-3-2-5-11(15)14-16/h13H,2-10H2,1H3
InChIKeyPZSCKZVROMRZLE-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.01
Rot. Bonds7

About 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62937352) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62937352
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCCCNCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H22N4O2/c1-18-10-4-6-13-7-9-16-12(17)15-8-3-2-5-11(15)14-16/h13H,2-10H2,1H3
InChIKeyPZSCKZVROMRZLE-UHFFFAOYSA-N
XLogP0.01
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62937352) is 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is COCCCNCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PZSCKZVROMRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-18-10-4-6-13-7-9-16-12(17)15-8-3-2-5-11(15)14-16/h13H,2-10H2,1H3.
What are the key properties of 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 254.33 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).