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

C22H16BrN5O2S — CID 29351684

IUPAC2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)n1-c1ccccc1
InChIInChI=1S/C22H16BrN5O2S/c1-14-18(11-12-29-14)20-25-27-22(28(20)17-5-3-2-4-6-17)31-13-19-24-26-21(30-19)15-7-9-16(23)10-8-15/h2-12H,13H2,1H3
InChIKeyVAZWWJWNOUKPGK-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.94
Rot. Bonds6

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

2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 29351684) has the molecular formula C22H16BrN5O2S and a molecular weight of 494.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID29351684
Molecular FormulaC22H16BrN5O2S
Molecular Weight494.37 g/mol
Exact Mass493.02
IUPAC Name2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)n1-c1ccccc1
InChIInChI=1S/C22H16BrN5O2S/c1-14-18(11-12-29-14)20-25-27-22(28(20)17-5-3-2-4-6-17)31-13-19-24-26-21(30-19)15-7-9-16(23)10-8-15/h2-12H,13H2,1H3
InChIKeyVAZWWJWNOUKPGK-UHFFFAOYSA-N
XLogP5.94
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2650682
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29338368
3-ethyl-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528670
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42979140
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37284332
2-(4-bromophenyl)-5-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29324778
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-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
CID 70825062

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 29351684) is 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1occc1-c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)n1-c1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is VAZWWJWNOUKPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O2S/c1-14-18(11-12-29-14)20-25-27-22(28(20)17-5-3-2-4-6-17)31-13-19-24-26-21(30-19)15-7-9-16(23)10-8-15/h2-12H,13H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 494.37 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29351684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).