4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

C24H22BrN3OS — CID 5157782

IUPAC4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22BrN3OS/c1-18-11-13-20(14-12-18)29-15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyBIKAREIMCLVIRC-UHFFFAOYSA-N
MW480.43 g/mol
LogP6.24
Rot. Bonds8

About 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 5157782) has the molecular formula C24H22BrN3OS and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID5157782
Molecular FormulaC24H22BrN3OS
Molecular Weight480.43 g/mol
Exact Mass479.07
IUPAC Name4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H22BrN3OS/c1-18-11-13-20(14-12-18)29-15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKeyBIKAREIMCLVIRC-UHFFFAOYSA-N
XLogP6.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 56.24
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

4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 78764016
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3896369
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 5157782) is 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is BIKAREIMCLVIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3OS/c1-18-11-13-20(14-12-18)29-15-16-30-24-27-26-23(21-9-5-6-10-22(21)25)28(24)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3.
What are the key properties of 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 480.43 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 5157782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).