3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile

C5H9N5O — CID 123188925

IUPAC3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile
SMILESN#CCC(N)C1NNC(=O)N1
InChIInChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h3-4,9H,1,7H2,(H2,8,10,11)
InChIKeyNPWNTRIMUXEZHR-UHFFFAOYSA-N
MW155.16 g/mol
LogP-1.63
Rot. Bonds2

About 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile

3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile (PubChem CID 123188925) has the molecular formula C5H9N5O and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile
PubChem CID123188925
Molecular FormulaC5H9N5O
Molecular Weight155.16 g/mol
Exact Mass155.08
IUPAC Name3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile
SMILESN#CCC(N)C1NNC(=O)N1
InChIInChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h3-4,9H,1,7H2,(H2,8,10,11)
InChIKeyNPWNTRIMUXEZHR-UHFFFAOYSA-N
XLogP-1.63
TPSA102.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile?
The IUPAC name of 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile (CID 123188925) is 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile.
What is the SMILES notation for 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile?
The canonical SMILES for 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile is N#CCC(N)C1NNC(=O)N1.
What is the InChIKey of 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile?
The InChIKey is NPWNTRIMUXEZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h3-4,9H,1,7H2,(H2,8,10,11).
What are the key properties of 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile?
3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile has a molecular weight of 155.16 g/mol, XLogP of -1.63, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-oxo-1,2,4-triazolidin-3-yl)propanenitrile is sourced from PubChem (CID 123188925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).