2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile

C11H8N4 — CID 2323406

IUPAC2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile
SMILESN#CCc1nc2n(n1)Cc1ccccc1-2
InChIInChI=1S/C11H8N4/c12-6-5-10-13-11-9-4-2-1-3-8(9)7-15(11)14-10/h1-4H,5,7H2
InChIKeyMIYAUJIAWMBKQK-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.37
Rot. Bonds1

About 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile

2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile (PubChem CID 2323406) has the molecular formula C11H8N4 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile
PubChem CID2323406
Molecular FormulaC11H8N4
Molecular Weight196.21 g/mol
Exact Mass196.07
IUPAC Name2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile
SMILESN#CCc1nc2n(n1)Cc1ccccc1-2
InChIInChI=1S/C11H8N4/c12-6-5-10-13-11-9-4-2-1-3-8(9)7-15(11)14-10/h1-4H,5,7H2
InChIKeyMIYAUJIAWMBKQK-UHFFFAOYSA-N
XLogP1.37
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile?
The IUPAC name of 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile (CID 2323406) is 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile is N#CCc1nc2n(n1)Cc1ccccc1-2.
What is the InChIKey of 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile?
The InChIKey is MIYAUJIAWMBKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4/c12-6-5-10-13-11-9-4-2-1-3-8(9)7-15(11)14-10/h1-4H,5,7H2.
What are the key properties of 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile?
2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile has a molecular weight of 196.21 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)acetonitrile is sourced from PubChem (CID 2323406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).