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

C14H26N4O — CID 55156495

IUPAC2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)CCCNCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C14H26N4O/c1-12(2)6-5-8-15-9-11-18-14(19)17-10-4-3-7-13(17)16-18/h12,15H,3-11H2,1-2H3
InChIKeyQBJSSGJVXNJRFG-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.41
Rot. Bonds7

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

2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55156495) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55156495
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)CCCNCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C14H26N4O/c1-12(2)6-5-8-15-9-11-18-14(19)17-10-4-3-7-13(17)16-18/h12,15H,3-11H2,1-2H3
InChIKeyQBJSSGJVXNJRFG-UHFFFAOYSA-N
XLogP1.41
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55156495) is 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)CCCNCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QBJSSGJVXNJRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c1-12(2)6-5-8-15-9-11-18-14(19)17-10-4-3-7-13(17)16-18/h12,15H,3-11H2,1-2H3.
What are the key properties of 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 266.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpentylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55156495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).