3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile

C12H12N4 — CID 84782323

IUPAC3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile
SMILESN#CCCc1ncnn1Cc1ccccc1
InChIInChI=1S/C12H12N4/c13-8-4-7-12-14-10-15-16(12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7,9H2
InChIKeyGXZFWOIKPYPCFL-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.78
Rot. Bonds4

About 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile

3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile (PubChem CID 84782323) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile
PubChem CID84782323
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile
SMILESN#CCCc1ncnn1Cc1ccccc1
InChIInChI=1S/C12H12N4/c13-8-4-7-12-14-10-15-16(12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7,9H2
InChIKeyGXZFWOIKPYPCFL-UHFFFAOYSA-N
XLogP1.78
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile?
The IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile (CID 84782323) is 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile is N#CCCc1ncnn1Cc1ccccc1.
What is the InChIKey of 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile?
The InChIKey is GXZFWOIKPYPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c13-8-4-7-12-14-10-15-16(12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7,9H2.
What are the key properties of 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile?
3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile has a molecular weight of 212.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1,2,4-triazol-3-yl)propanenitrile is sourced from PubChem (CID 84782323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).