2-(2H-triazol-4-yl)propanenitrile

C5H6N4 — CID 22506917

IUPAC2-(2H-triazol-4-yl)propanenitrile
SMILESCC(C#N)c1cn[nH]n1
InChIInChI=1S/C5H6N4/c1-4(2-6)5-3-7-9-8-5/h3-4H,1H3,(H,7,8,9)
InChIKeyVBJXERSNAPBOIV-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.43
Rot. Bonds1

About 2-(2H-triazol-4-yl)propanenitrile

2-(2H-triazol-4-yl)propanenitrile (PubChem CID 22506917) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)propanenitrile
PubChem CID22506917
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name2-(2H-triazol-4-yl)propanenitrile
SMILESCC(C#N)c1cn[nH]n1
InChIInChI=1S/C5H6N4/c1-4(2-6)5-3-7-9-8-5/h3-4H,1H3,(H,7,8,9)
InChIKeyVBJXERSNAPBOIV-UHFFFAOYSA-N
XLogP0.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)propanenitrile?
The IUPAC name of 2-(2H-triazol-4-yl)propanenitrile (CID 22506917) is 2-(2H-triazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(2H-triazol-4-yl)propanenitrile?
The canonical SMILES for 2-(2H-triazol-4-yl)propanenitrile is CC(C#N)c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)propanenitrile?
The InChIKey is VBJXERSNAPBOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-4(2-6)5-3-7-9-8-5/h3-4H,1H3,(H,7,8,9).
What are the key properties of 2-(2H-triazol-4-yl)propanenitrile?
2-(2H-triazol-4-yl)propanenitrile has a molecular weight of 122.13 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)propanenitrile is sourced from PubChem (CID 22506917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).