5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole

C22H26BrN3O2 — CID 166061598

IUPAC5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
SMILESCc1c(Br)ccc2c1nnn2CC1(CCOCc2ccccc2)CCOCC1
InChIInChI=1S/C22H26BrN3O2/c1-17-19(23)7-8-20-21(17)24-25-26(20)16-22(9-12-27-13-10-22)11-14-28-15-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3
InChIKeyUWOZXNRJTQRIOK-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.91
Rot. Bonds7

About 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole

5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole (PubChem CID 166061598) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole.

Molecular Properties

Compound Name5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
PubChem CID166061598
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
SMILESCc1c(Br)ccc2c1nnn2CC1(CCOCc2ccccc2)CCOCC1
InChIInChI=1S/C22H26BrN3O2/c1-17-19(23)7-8-20-21(17)24-25-26(20)16-22(9-12-27-13-10-22)11-14-28-15-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3
InChIKeyUWOZXNRJTQRIOK-UHFFFAOYSA-N
XLogP4.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
1-ethyl-5-methyl-N-[1-(2-phenylmethoxyethyl)cyclopropyl]triazole-4-carboxamide
CID 166277791
4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
CID 166061815
5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
CID 166061587
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
CID 158229360
2-[1-(iodomethyl)cyclohexyl]ethoxymethylbenzene
CID 142666822
2-[1-(2-phenylmethoxyethyl)cyclohexyl]ethanol
CID 59714985
2-(iodomethyl)-2-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 142703154
2-phenyl-2-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 101039125
2-methyl-3-(2-phenylmethoxyethyl)oxolan-3-amine
CID 130537408
3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid
CID 175315663

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole?
The IUPAC name of 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole (CID 166061598) is 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole.
What is the SMILES notation for 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole?
The canonical SMILES for 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole is Cc1c(Br)ccc2c1nnn2CC1(CCOCc2ccccc2)CCOCC1.
What is the InChIKey of 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole?
The InChIKey is UWOZXNRJTQRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-17-19(23)7-8-20-21(17)24-25-26(20)16-22(9-12-27-13-10-22)11-14-28-15-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3.
What are the key properties of 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole?
5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole has a molecular weight of 444.37 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole is sourced from PubChem (CID 166061598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).