3-(benzotriazol-2-yl)-4-methylbenzonitrile

C14H10N4 — CID 142154128

IUPAC3-(benzotriazol-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1nc2ccccc2n1
InChIInChI=1S/C14H10N4/c1-10-6-7-11(9-15)8-14(10)18-16-12-4-2-3-5-13(12)17-18/h2-8H,1H3
InChIKeyIQCGBDCFJBUWJU-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.60
Rot. Bonds1

About 3-(benzotriazol-2-yl)-4-methylbenzonitrile

3-(benzotriazol-2-yl)-4-methylbenzonitrile (PubChem CID 142154128) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-4-methylbenzonitrile
PubChem CID142154128
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name3-(benzotriazol-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1nc2ccccc2n1
InChIInChI=1S/C14H10N4/c1-10-6-7-11(9-15)8-14(10)18-16-12-4-2-3-5-13(12)17-18/h2-8H,1H3
InChIKeyIQCGBDCFJBUWJU-UHFFFAOYSA-N
XLogP2.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(benzotriazol-2-yl)-4-methylbenzonitrile (CID 142154128) is 3-(benzotriazol-2-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(benzotriazol-2-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(benzotriazol-2-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1nc2ccccc2n1.
What is the InChIKey of 3-(benzotriazol-2-yl)-4-methylbenzonitrile?
The InChIKey is IQCGBDCFJBUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c1-10-6-7-11(9-15)8-14(10)18-16-12-4-2-3-5-13(12)17-18/h2-8H,1H3.
What are the key properties of 3-(benzotriazol-2-yl)-4-methylbenzonitrile?
3-(benzotriazol-2-yl)-4-methylbenzonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-4-methylbenzonitrile is sourced from PubChem (CID 142154128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).