2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile

C7H9N5O — CID 131065065

IUPAC2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile
SMILESN#CCN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C7H9N5O/c8-1-2-11-3-4-12-6(5-11)9-10-7(12)13/h2-5H2,(H,10,13)
InChIKeyDIAULISPLPCESN-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.09
Rot. Bonds1

About 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile

2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile (PubChem CID 131065065) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile
PubChem CID131065065
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile
SMILESN#CCN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C7H9N5O/c8-1-2-11-3-4-12-6(5-11)9-10-7(12)13/h2-5H2,(H,10,13)
InChIKeyDIAULISPLPCESN-UHFFFAOYSA-N
XLogP-1.09
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile?
The IUPAC name of 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile (CID 131065065) is 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile?
The canonical SMILES for 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile is N#CCN1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile?
The InChIKey is DIAULISPLPCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c8-1-2-11-3-4-12-6(5-11)9-10-7(12)13/h2-5H2,(H,10,13).
What are the key properties of 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile?
2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile has a molecular weight of 179.18 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetonitrile is sourced from PubChem (CID 131065065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).