4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile

C21H13N5O — CID 1049830

IUPAC4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C#N)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H13N5O/c1-14-6-9-21(27-17-8-7-15(12-22)16(11-17)13-23)20(10-14)26-24-18-4-2-3-5-19(18)25-26/h2-11H,1H3
InChIKeyGGOKXCBDXFVUIT-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.26
Rot. Bonds3

About 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile

4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile (PubChem CID 1049830) has the molecular formula C21H13N5O and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile
PubChem CID1049830
Molecular FormulaC21H13N5O
Molecular Weight351.37 g/mol
Exact Mass351.11
IUPAC Name4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C#N)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H13N5O/c1-14-6-9-21(27-17-8-7-15(12-22)16(11-17)13-23)20(10-14)26-24-18-4-2-3-5-19(18)25-26/h2-11H,1H3
InChIKeyGGOKXCBDXFVUIT-UHFFFAOYSA-N
XLogP4.26
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile (CID 1049830) is 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile is Cc1ccc(Oc2ccc(C#N)c(C#N)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is GGOKXCBDXFVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O/c1-14-6-9-21(27-17-8-7-15(12-22)16(11-17)13-23)20(10-14)26-24-18-4-2-3-5-19(18)25-26/h2-11H,1H3.
What are the key properties of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile?
4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 351.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 1049830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).