propanenitrile;1H-1,2,4-triazole

C5H8N4 — CID 158022946

IUPACpropanenitrile;1H-1,2,4-triazole
SMILESCCC#N.c1nc[nH]n1
InChIInChI=1S/C3H5N.C2H3N3/c1-2-3-4;1-3-2-5-4-1/h2H2,1H3;1-2H,(H,3,4,5)
InChIKeyFGGQEHYUHFXNRZ-UHFFFAOYSA-N
MW124.15 g/mol
LogP0.72
Rot. Bonds

About propanenitrile;1H-1,2,4-triazole

propanenitrile;1H-1,2,4-triazole (PubChem CID 158022946) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is propanenitrile;1H-1,2,4-triazole.

Molecular Properties

Compound Namepropanenitrile;1H-1,2,4-triazole
PubChem CID158022946
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Namepropanenitrile;1H-1,2,4-triazole
SMILESCCC#N.c1nc[nH]n1
InChIInChI=1S/C3H5N.C2H3N3/c1-2-3-4;1-3-2-5-4-1/h2H2,1H3;1-2H,(H,3,4,5)
InChIKeyFGGQEHYUHFXNRZ-UHFFFAOYSA-N
XLogP0.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propanenitrile;1H-1,2,4-triazole?
The IUPAC name of propanenitrile;1H-1,2,4-triazole (CID 158022946) is propanenitrile;1H-1,2,4-triazole.
What is the SMILES notation for propanenitrile;1H-1,2,4-triazole?
The canonical SMILES for propanenitrile;1H-1,2,4-triazole is CCC#N.c1nc[nH]n1.
What is the InChIKey of propanenitrile;1H-1,2,4-triazole?
The InChIKey is FGGQEHYUHFXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N.C2H3N3/c1-2-3-4;1-3-2-5-4-1/h2H2,1H3;1-2H,(H,3,4,5).
What are the key properties of propanenitrile;1H-1,2,4-triazole?
propanenitrile;1H-1,2,4-triazole has a molecular weight of 124.15 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanenitrile;1H-1,2,4-triazole is sourced from PubChem (CID 158022946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).