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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Related Compounds

2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol
CID 67294257
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol;2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]methyl]-6-(5-methylbenzotriazol-2-yl)phenol;2-(5-chlorobenzotriazol-2-yl)-6-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol;2-(5-chlorobenzotriazol-2-yl)-6-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159197986
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
5-chloro-2-(2,4,5-trimethylphenyl)benzotriazole
CID 57072452
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
CID 144572646
5-chloro-2-(2,5-diethylphenyl)benzotriazole
CID 57006014
2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 123525545

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).