2-(triazinan-1-yl)acetonitrile

C5H10N4 — CID 141076856

IUPAC2-(triazinan-1-yl)acetonitrile
SMILESN#CCN1CCCNN1
InChIInChI=1S/C5H10N4/c6-2-5-9-4-1-3-7-8-9/h7-8H,1,3-5H2
InChIKeyQPSXVFPFNOAROQ-UHFFFAOYSA-N
MW126.16 g/mol
LogP-0.78
Rot. Bonds1

About 2-(triazinan-1-yl)acetonitrile

2-(triazinan-1-yl)acetonitrile (PubChem CID 141076856) has the molecular formula C5H10N4 and a molecular weight of 126.16 g/mol. Its IUPAC name is 2-(triazinan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(triazinan-1-yl)acetonitrile
PubChem CID141076856
Molecular FormulaC5H10N4
Molecular Weight126.16 g/mol
Exact Mass126.09
IUPAC Name2-(triazinan-1-yl)acetonitrile
SMILESN#CCN1CCCNN1
InChIInChI=1S/C5H10N4/c6-2-5-9-4-1-3-7-8-9/h7-8H,1,3-5H2
InChIKeyQPSXVFPFNOAROQ-UHFFFAOYSA-N
XLogP-0.78
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(triazinan-1-yl)acetonitrile?
The IUPAC name of 2-(triazinan-1-yl)acetonitrile (CID 141076856) is 2-(triazinan-1-yl)acetonitrile.
What is the SMILES notation for 2-(triazinan-1-yl)acetonitrile?
The canonical SMILES for 2-(triazinan-1-yl)acetonitrile is N#CCN1CCCNN1.
What is the InChIKey of 2-(triazinan-1-yl)acetonitrile?
The InChIKey is QPSXVFPFNOAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4/c6-2-5-9-4-1-3-7-8-9/h7-8H,1,3-5H2.
What are the key properties of 2-(triazinan-1-yl)acetonitrile?
2-(triazinan-1-yl)acetonitrile has a molecular weight of 126.16 g/mol, XLogP of -0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazinan-1-yl)acetonitrile is sourced from PubChem (CID 141076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).