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

C9H16N4O — CID 39869105

IUPAC2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H16N4O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-7,10H2
InChIKeyBJIMLKYZBPCONX-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.27
Rot. Bonds3

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

2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 39869105) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID39869105
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H16N4O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-7,10H2
InChIKeyBJIMLKYZBPCONX-UHFFFAOYSA-N
XLogP-0.27
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 39869105) is 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BJIMLKYZBPCONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-7,10H2.
What are the key properties of 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 39869105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).