2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol

C20H15ClN6O — CID 175708313

IUPAC2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3cccc(-c4cccc5c4nnn5CCl)c3n2)c1
InChIInChI=1S/C20H15ClN6O/c1-12-8-9-18(28)17(10-12)27-23-15-6-2-4-13(19(15)24-27)14-5-3-7-16-20(14)22-25-26(16)11-21/h2-10,28H,11H2,1H3
InChIKeyAPMBOJRDOHGWKI-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.04
Rot. Bonds3

About 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol

2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol (PubChem CID 175708313) has the molecular formula C20H15ClN6O and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol
PubChem CID175708313
Molecular FormulaC20H15ClN6O
Molecular Weight390.83 g/mol
Exact Mass390.10
IUPAC Name2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3cccc(-c4cccc5c4nnn5CCl)c3n2)c1
InChIInChI=1S/C20H15ClN6O/c1-12-8-9-18(28)17(10-12)27-23-15-6-2-4-13(19(15)24-27)14-5-3-7-16-20(14)22-25-26(16)11-21/h2-10,28H,11H2,1H3
InChIKeyAPMBOJRDOHGWKI-UHFFFAOYSA-N
XLogP4.04
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol?
The IUPAC name of 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol (CID 175708313) is 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol?
The canonical SMILES for 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol is Cc1ccc(O)c(-n2nc3cccc(-c4cccc5c4nnn5CCl)c3n2)c1.
What is the InChIKey of 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol?
The InChIKey is APMBOJRDOHGWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O/c1-12-8-9-18(28)17(10-12)27-23-15-6-2-4-13(19(15)24-27)14-5-3-7-16-20(14)22-25-26(16)11-21/h2-10,28H,11H2,1H3.
What are the key properties of 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol?
2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol has a molecular weight of 390.83 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(chloromethyl)benzotriazol-4-yl]benzotriazol-2-yl]-4-methylphenol is sourced from PubChem (CID 175708313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).