1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole

C26H20BrN3 — CID 129145706

IUPAC1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole
SMILESCc1ccccc1-c1ccc(-c2cc(Br)cc(-n3nnc4ccccc43)c2)cc1C
InChIInChI=1S/C26H20BrN3/c1-17-7-3-4-8-23(17)24-12-11-19(13-18(24)2)20-14-21(27)16-22(15-20)30-26-10-6-5-9-25(26)28-29-30/h3-16H,1-2H3
InChIKeyXVNLVOPJMWECMV-UHFFFAOYSA-N
MW454.37 g/mol
LogP7.13
Rot. Bonds3

About 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole

1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole (PubChem CID 129145706) has the molecular formula C26H20BrN3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole
PubChem CID129145706
Molecular FormulaC26H20BrN3
Molecular Weight454.37 g/mol
Exact Mass453.08
IUPAC Name1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole
SMILESCc1ccccc1-c1ccc(-c2cc(Br)cc(-n3nnc4ccccc43)c2)cc1C
InChIInChI=1S/C26H20BrN3/c1-17-7-3-4-8-23(17)24-12-11-19(13-18(24)2)20-14-21(27)16-22(15-20)30-26-10-6-5-9-25(26)28-29-30/h3-16H,1-2H3
InChIKeyXVNLVOPJMWECMV-UHFFFAOYSA-N
XLogP7.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617
9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354191
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
1,6-diphenylbenzotriazole
CID 162716973
1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
CID 121258116
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
1-(2-ethyl-3-methylphenyl)benzotriazole
CID 167170064
1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole;1-[4-[5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
CID 159508999
1-[3-methyl-4-[2-methyl-4-[3-methyl-4-[2-methyl-4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-3,5-diphenylbenzene
CID 58881209
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
CID 64623509
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
CID 114072752

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole?
The IUPAC name of 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole (CID 129145706) is 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole.
What is the SMILES notation for 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole?
The canonical SMILES for 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole is Cc1ccccc1-c1ccc(-c2cc(Br)cc(-n3nnc4ccccc43)c2)cc1C.
What is the InChIKey of 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole?
The InChIKey is XVNLVOPJMWECMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3/c1-17-7-3-4-8-23(17)24-12-11-19(13-18(24)2)20-14-21(27)16-22(15-20)30-26-10-6-5-9-25(26)28-29-30/h3-16H,1-2H3.
What are the key properties of 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole?
1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole has a molecular weight of 454.37 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole is sourced from PubChem (CID 129145706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).