4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole

C21H17Br2N3O3S2 — CID 47094680

IUPAC4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
SMILESO=S(=O)(CCSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17Br2N3O3S2/c22-16-6-8-17(9-7-16)31(27,28)13-12-30-21-25-24-20(18-10-11-19(23)29-18)26(21)14-15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyMXXPVWJJBNPJPZ-UHFFFAOYSA-N
MW583.33 g/mol
LogP5.68
Rot. Bonds8

About 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole

4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole (PubChem CID 47094680) has the molecular formula C21H17Br2N3O3S2 and a molecular weight of 583.33 g/mol. Its IUPAC name is 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
PubChem CID47094680
Molecular FormulaC21H17Br2N3O3S2
Molecular Weight583.33 g/mol
Exact Mass580.91
IUPAC Name4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
SMILESO=S(=O)(CCSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17Br2N3O3S2/c22-16-6-8-17(9-7-16)31(27,28)13-12-30-21-25-24-20(18-10-11-19(23)29-18)26(21)14-15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyMXXPVWJJBNPJPZ-UHFFFAOYSA-N
XLogP5.68
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.33
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7269736
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]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 56777839
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40781966
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40781972
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-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591392
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 40781956
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42978768
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 24578401

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole (CID 47094680) is 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole is O=S(=O)(CCSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
The InChIKey is MXXPVWJJBNPJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N3O3S2/c22-16-6-8-17(9-7-16)31(27,28)13-12-30-21-25-24-20(18-10-11-19(23)29-18)26(21)14-15-4-2-1-3-5-15/h1-11H,12-14H2.
What are the key properties of 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole has a molecular weight of 583.33 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 47094680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).