2-(benzotriazol-1-yl)acetonitrile

C8H6N4 — CID 786302

IUPAC2-(benzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2ccccc21
InChIInChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChIKeyDIFOLZGBHRDEFT-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.95
Rot. Bonds1

About 2-(benzotriazol-1-yl)acetonitrile

2-(benzotriazol-1-yl)acetonitrile (PubChem CID 786302) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)acetonitrile
PubChem CID786302
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name2-(benzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2ccccc21
InChIInChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
InChIKeyDIFOLZGBHRDEFT-UHFFFAOYSA-N
XLogP0.95
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)acetonitrile?
The IUPAC name of 2-(benzotriazol-1-yl)acetonitrile (CID 786302) is 2-(benzotriazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(benzotriazol-1-yl)acetonitrile?
The canonical SMILES for 2-(benzotriazol-1-yl)acetonitrile is N#CCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)acetonitrile?
The InChIKey is DIFOLZGBHRDEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2.
What are the key properties of 2-(benzotriazol-1-yl)acetonitrile?
2-(benzotriazol-1-yl)acetonitrile has a molecular weight of 158.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)acetonitrile is sourced from PubChem (CID 786302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).