3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

C20H16BrN3O2S — CID 2409315

IUPAC3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(OCCSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-15-8-10-17(11-9-15)25-13-14-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13-14H2
InChIKeyCHNDONJTVSCUBK-UHFFFAOYSA-N
MW442.34 g/mol
LogP5.46
Rot. Bonds7

About 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole

3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 2409315) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID2409315
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(OCCSc2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H16BrN3O2S/c21-15-8-10-17(11-9-15)25-13-14-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13-14H2
InChIKeyCHNDONJTVSCUBK-UHFFFAOYSA-N
XLogP5.46
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole (CID 2409315) is 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is Brc1ccc(OCCSc2nnc(-c3ccco3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is CHNDONJTVSCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c21-15-8-10-17(11-9-15)25-13-14-27-20-23-22-19(18-7-4-12-26-18)24(20)16-5-2-1-3-6-16/h1-12H,13-14H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole?
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 442.34 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2409315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).