7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C9H13N7O2 — CID 79092352

IUPAC7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1n[nH]c(C(=O)N2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C9H13N7O2/c10-8-12-6(13-14-8)7(17)15-1-2-16-5(4-15)3-11-9(16)18/h5H,1-4H2,(H,11,18)(H3,10,12,13,14)
InChIKeyUEEXFUHWJNAPAS-UHFFFAOYSA-N
MW251.25 g/mol
LogP-1.76
Rot. Bonds1

About 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79092352) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79092352
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1n[nH]c(C(=O)N2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C9H13N7O2/c10-8-12-6(13-14-8)7(17)15-1-2-16-5(4-15)3-11-9(16)18/h5H,1-4H2,(H,11,18)(H3,10,12,13,14)
InChIKeyUEEXFUHWJNAPAS-UHFFFAOYSA-N
XLogP-1.76
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79092352) is 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1n[nH]c(C(=O)N2CCN3C(=O)NCC3C2)n1.
What is the InChIKey of 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is UEEXFUHWJNAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c10-8-12-6(13-14-8)7(17)15-1-2-16-5(4-15)3-11-9(16)18/h5H,1-4H2,(H,11,18)(H3,10,12,13,14).
What are the key properties of 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 251.25 g/mol, XLogP of -1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79092352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).