6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile

C15H12N4O2 — CID 22144546

IUPAC6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile
SMILESCOc1ccc(-n2nc3cc(OC)cc(C#N)c3n2)cc1
InChIInChI=1S/C15H12N4O2/c1-20-12-5-3-11(4-6-12)19-17-14-8-13(21-2)7-10(9-16)15(14)18-19/h3-8H,1-2H3
InChIKeyHQRDXZLZOHOGEA-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.31
Rot. Bonds3

About 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile

6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile (PubChem CID 22144546) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile
PubChem CID22144546
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile
SMILESCOc1ccc(-n2nc3cc(OC)cc(C#N)c3n2)cc1
InChIInChI=1S/C15H12N4O2/c1-20-12-5-3-11(4-6-12)19-17-14-8-13(21-2)7-10(9-16)15(14)18-19/h3-8H,1-2H3
InChIKeyHQRDXZLZOHOGEA-UHFFFAOYSA-N
XLogP2.31
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile?
The IUPAC name of 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile (CID 22144546) is 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile.
What is the SMILES notation for 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile?
The canonical SMILES for 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile is COc1ccc(-n2nc3cc(OC)cc(C#N)c3n2)cc1.
What is the InChIKey of 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile?
The InChIKey is HQRDXZLZOHOGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-20-12-5-3-11(4-6-12)19-17-14-8-13(21-2)7-10(9-16)15(14)18-19/h3-8H,1-2H3.
What are the key properties of 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile?
6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile is sourced from PubChem (CID 22144546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).