5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole

C14H11Cl2N3O — CID 127035179

IUPAC5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole
SMILESCOc1ccc(Cn2nc3cc(Cl)c(Cl)cc3n2)cc1
InChIInChI=1S/C14H11Cl2N3O/c1-20-10-4-2-9(3-5-10)8-19-17-13-6-11(15)12(16)7-14(13)18-19/h2-7H,8H2,1H3
InChIKeyCAPWGGLKLYEBTN-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.80
Rot. Bonds3

About 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole

5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole (PubChem CID 127035179) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole
PubChem CID127035179
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole
SMILESCOc1ccc(Cn2nc3cc(Cl)c(Cl)cc3n2)cc1
InChIInChI=1S/C14H11Cl2N3O/c1-20-10-4-2-9(3-5-10)8-19-17-13-6-11(15)12(16)7-14(13)18-19/h2-7H,8H2,1H3
InChIKeyCAPWGGLKLYEBTN-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole?
The IUPAC name of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole (CID 127035179) is 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole.
What is the SMILES notation for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole?
The canonical SMILES for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole is COc1ccc(Cn2nc3cc(Cl)c(Cl)cc3n2)cc1.
What is the InChIKey of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole?
The InChIKey is CAPWGGLKLYEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c1-20-10-4-2-9(3-5-10)8-19-17-13-6-11(15)12(16)7-14(13)18-19/h2-7H,8H2,1H3.
What are the key properties of 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole?
5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole has a molecular weight of 308.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(4-methoxyphenyl)methyl]benzotriazole is sourced from PubChem (CID 127035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).