2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C19H12BrN5O2S2 — CID 112779990

IUPAC2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)o1
InChIInChI=1S/C19H12BrN5O2S2/c20-15-9-8-13(26-15)18-23-21-16(27-18)11-29-19-24-22-17(14-7-4-10-28-14)25(19)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyDLTYAYBYKKMIKS-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.69
Rot. Bonds6

About 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 112779990) has the molecular formula C19H12BrN5O2S2 and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID112779990
Molecular FormulaC19H12BrN5O2S2
Molecular Weight486.38 g/mol
Exact Mass484.96
IUPAC Name2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)o1
InChIInChI=1S/C19H12BrN5O2S2/c20-15-9-8-13(26-15)18-23-21-16(27-18)11-29-19-24-22-17(14-7-4-10-28-14)25(19)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyDLTYAYBYKKMIKS-UHFFFAOYSA-N
XLogP5.69
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
2-(5-bromofuran-2-yl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 112781180
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 112779990) is 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Brc1ccc(-c2nnc(CSc3nnc(-c4cccs4)n3-c3ccccc3)o2)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DLTYAYBYKKMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN5O2S2/c20-15-9-8-13(26-15)18-23-21-16(27-18)11-29-19-24-22-17(14-7-4-10-28-14)25(19)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 486.38 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112779990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).