2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol

C14H11Cl2N3O — CID 67294335

IUPAC2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
SMILESCc1cc(CCl)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C14H11Cl2N3O/c1-8-4-9(7-15)14(20)13(5-8)19-17-11-3-2-10(16)6-12(11)18-19/h2-6,20H,7H2,1H3
InChIKeyAESGKWHUDCIWQD-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.83
Rot. Bonds2

About 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol

2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol (PubChem CID 67294335) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
PubChem CID67294335
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
SMILESCc1cc(CCl)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C14H11Cl2N3O/c1-8-4-9(7-15)14(20)13(5-8)19-17-11-3-2-10(16)6-12(11)18-19/h2-6,20H,7H2,1H3
InChIKeyAESGKWHUDCIWQD-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol (CID 67294335) is 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol is Cc1cc(CCl)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The InChIKey is AESGKWHUDCIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c1-8-4-9(7-15)14(20)13(5-8)19-17-11-3-2-10(16)6-12(11)18-19/h2-6,20H,7H2,1H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol has a molecular weight of 308.17 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol is sourced from PubChem (CID 67294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).