2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H21N5O — CID 66271348

IUPAC2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CNCCCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H21N5O/c1-11(2)9-14-5-3-4-7-18-13(19)17-8-6-15-10-12(17)16-18/h6,8,10-11,14H,3-5,7,9H2,1-2H3
InChIKeyOGXRDFYUGOYUBH-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271348) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271348
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CNCCCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H21N5O/c1-11(2)9-14-5-3-4-7-18-13(19)17-8-6-15-10-12(17)16-18/h6,8,10-11,14H,3-5,7,9H2,1-2H3
InChIKeyOGXRDFYUGOYUBH-UHFFFAOYSA-N
XLogP0.92
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.92
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-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271348) is 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)CNCCCCn1nc2cnccn2c1=O.
What is the InChIKey of 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is OGXRDFYUGOYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-11(2)9-14-5-3-4-7-18-13(19)17-8-6-15-10-12(17)16-18/h6,8,10-11,14H,3-5,7,9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).