3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole

C18H18BrN3OS — CID 16518603

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCCOc3cccc(Br)c3)n2C)cc1
InChIInChI=1S/C18H18BrN3OS/c1-13-6-8-14(9-7-13)17-20-21-18(22(17)2)24-11-10-23-16-5-3-4-15(19)12-16/h3-9,12H,10-11H2,1-2H3
InChIKeyPOVZSMFTXURODP-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.72
Rot. Bonds6

About 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole

3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 16518603) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID16518603
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCCOc3cccc(Br)c3)n2C)cc1
InChIInChI=1S/C18H18BrN3OS/c1-13-6-8-14(9-7-13)17-20-21-18(22(17)2)24-11-10-23-16-5-3-4-15(19)12-16/h3-9,12H,10-11H2,1-2H3
InChIKeyPOVZSMFTXURODP-UHFFFAOYSA-N
XLogP4.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.72
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-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine
CID 2119060
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2469543
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole (CID 16518603) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(SCCOc3cccc(Br)c3)n2C)cc1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is POVZSMFTXURODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-13-6-8-14(9-7-13)17-20-21-18(22(17)2)24-11-10-23-16-5-3-4-15(19)12-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole?
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 404.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 16518603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).