1-[2-(bromomethyl)-4-methylphenyl]benzotriazole

C14H12BrN3 — CID 114054750

IUPAC1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
SMILESCc1ccc(-n2nnc3ccccc32)c(CBr)c1
InChIInChI=1S/C14H12BrN3/c1-10-6-7-13(11(8-10)9-15)18-14-5-3-2-4-12(14)16-17-18/h2-8H,9H2,1H3
InChIKeyIRDFZVMWDLIUHY-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.62
Rot. Bonds2

About 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole

1-[2-(bromomethyl)-4-methylphenyl]benzotriazole (PubChem CID 114054750) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
PubChem CID114054750
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
SMILESCc1ccc(-n2nnc3ccccc32)c(CBr)c1
InChIInChI=1S/C14H12BrN3/c1-10-6-7-13(11(8-10)9-15)18-14-5-3-2-4-12(14)16-17-18/h2-8H,9H2,1H3
InChIKeyIRDFZVMWDLIUHY-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
CID 82953722
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
CID 59246688
1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
CID 105405922
1-[4-(benzotriazol-1-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81254005
1-[2-(bromomethyl)-4-methylphenyl]pyrazole
CID 106765702
1-(2-ethyl-5-methyl-4-pyridinyl)benzotriazole
CID 129169740
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole?
The IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole (CID 114054750) is 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole is Cc1ccc(-n2nnc3ccccc32)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole?
The InChIKey is IRDFZVMWDLIUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-10-6-7-13(11(8-10)9-15)18-14-5-3-2-4-12(14)16-17-18/h2-8H,9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole?
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole has a molecular weight of 302.18 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylphenyl]benzotriazole is sourced from PubChem (CID 114054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).