3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole

C27H28BrN3 — CID 118676593

IUPAC3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(-c2ccc(Br)cc2)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H28BrN3/c1-17(2)22-11-8-12-23(18(3)4)25(22)31-26(20-13-15-21(28)16-14-20)29-30-27(31)24-10-7-6-9-19(24)5/h6-18H,1-5H3
InChIKeyAYYCUDLMUKNYTB-UHFFFAOYSA-N
MW474.45 g/mol
LogP7.92
Rot. Bonds5

About 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole

3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 118676593) has the molecular formula C27H28BrN3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID118676593
Molecular FormulaC27H28BrN3
Molecular Weight474.45 g/mol
Exact Mass473.15
IUPAC Name3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(-c2ccc(Br)cc2)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H28BrN3/c1-17(2)22-11-8-12-23(18(3)4)25(22)31-26(20-13-15-21(28)16-14-20)29-30-27(31)24-10-7-6-9-19(24)5/h6-18H,1-5H3
InChIKeyAYYCUDLMUKNYTB-UHFFFAOYSA-N
XLogP7.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
CID 90190715
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
6-(4-bromophenyl)-3-(2-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2034308
1-[2,6-di(propan-2-yl)phenyl]-2,4-dimethyl-5-(2-methylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123135867
2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine
CID 158673977
3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 4530857
(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene
CID 172982965
2-iodo-1-(2-methylphenyl)-3-propan-2-ylbenzene
CID 139908776
4-benzyl-3-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 4985670
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole (CID 118676593) is 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-c1nnc(-c2ccc(Br)cc2)n1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is AYYCUDLMUKNYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3/c1-17(2)22-11-8-12-23(18(3)4)25(22)31-26(20-13-15-21(28)16-14-20)29-30-27(31)24-10-7-6-9-19(24)5/h6-18H,1-5H3.
What are the key properties of 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole?
3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 474.45 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 118676593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).