3-(triazol-1-yl)propanenitrile

C5H6N4 — CID 15568554

IUPAC3-(triazol-1-yl)propanenitrile
SMILESN#CCCn1ccnn1
InChIInChI=1S/C5H6N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1,4H2
InChIKeyMBRAVVAPGNQSAJ-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.19
Rot. Bonds2

About 3-(triazol-1-yl)propanenitrile

3-(triazol-1-yl)propanenitrile (PubChem CID 15568554) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 3-(triazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(triazol-1-yl)propanenitrile
PubChem CID15568554
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name3-(triazol-1-yl)propanenitrile
SMILESN#CCCn1ccnn1
InChIInChI=1S/C5H6N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1,4H2
InChIKeyMBRAVVAPGNQSAJ-UHFFFAOYSA-N
XLogP0.19
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)propanenitrile?
The IUPAC name of 3-(triazol-1-yl)propanenitrile (CID 15568554) is 3-(triazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(triazol-1-yl)propanenitrile?
The canonical SMILES for 3-(triazol-1-yl)propanenitrile is N#CCCn1ccnn1.
What is the InChIKey of 3-(triazol-1-yl)propanenitrile?
The InChIKey is MBRAVVAPGNQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1,4H2.
What are the key properties of 3-(triazol-1-yl)propanenitrile?
3-(triazol-1-yl)propanenitrile has a molecular weight of 122.13 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-yl)propanenitrile is sourced from PubChem (CID 15568554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).