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

C11H20N4O — CID 83169382

IUPAC2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCCn1nc2n(c1=O)CCNC2
InChIInChI=1S/C11H20N4O/c1-9(2)4-3-6-15-11(16)14-7-5-12-8-10(14)13-15/h9,12H,3-8H2,1-2H3
InChIKeyDBTXKVNBQJLBON-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.58
Rot. Bonds4

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

2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 83169382) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID83169382
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCCn1nc2n(c1=O)CCNC2
InChIInChI=1S/C11H20N4O/c1-9(2)4-3-6-15-11(16)14-7-5-12-8-10(14)13-15/h9,12H,3-8H2,1-2H3
InChIKeyDBTXKVNBQJLBON-UHFFFAOYSA-N
XLogP0.58
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 83169382) is 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)CCCn1nc2n(c1=O)CCNC2.
What is the InChIKey of 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is DBTXKVNBQJLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-9(2)4-3-6-15-11(16)14-7-5-12-8-10(14)13-15/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 224.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 83169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).