4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole

C20H16BrN3OS — CID 18284850

IUPAC4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)o1
InChIInChI=1S/C20H16BrN3OS/c21-18-12-11-17(25-18)19-22-23-20(26-14-16-9-5-2-6-10-16)24(19)13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeyGTKQJMMHQMOULG-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.64
Rot. Bonds6

About 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole (PubChem CID 18284850) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
PubChem CID18284850
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)o1
InChIInChI=1S/C20H16BrN3OS/c21-18-12-11-17(25-18)19-22-23-20(26-14-16-9-5-2-6-10-16)24(19)13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeyGTKQJMMHQMOULG-UHFFFAOYSA-N
XLogP5.64
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 56777839
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7269736
methyl 5-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 112774346
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 18080389
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40781966
4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
CID 47094680
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40781972
3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724843
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
6-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433026

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole (CID 18284850) is 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole is Brc1ccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)o1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole?
The InChIKey is GTKQJMMHQMOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c21-18-12-11-17(25-18)19-22-23-20(26-14-16-9-5-2-6-10-16)24(19)13-15-7-3-1-4-8-15/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole has a molecular weight of 426.34 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole is sourced from PubChem (CID 18284850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).