2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H16N6O2 — CID 66272829

IUPAC2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)N1CCCNCC1
InChIInChI=1S/C12H16N6O2/c19-11(16-5-1-2-13-3-6-16)9-18-12(20)17-7-4-14-8-10(17)15-18/h4,7-8,13H,1-3,5-6,9H2
InChIKeyLVHBVEMDPXEGKM-UHFFFAOYSA-N
MW276.30 g/mol
LogP-1.29
Rot. Bonds2

About 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272829) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272829
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(Cn1nc2cnccn2c1=O)N1CCCNCC1
InChIInChI=1S/C12H16N6O2/c19-11(16-5-1-2-13-3-6-16)9-18-12(20)17-7-4-14-8-10(17)15-18/h4,7-8,13H,1-3,5-6,9H2
InChIKeyLVHBVEMDPXEGKM-UHFFFAOYSA-N
XLogP-1.29
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272829) is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(Cn1nc2cnccn2c1=O)N1CCCNCC1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is LVHBVEMDPXEGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c19-11(16-5-1-2-13-3-6-16)9-18-12(20)17-7-4-14-8-10(17)15-18/h4,7-8,13H,1-3,5-6,9H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 276.30 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).