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

C17H11BrClN5OS — CID 34793737

IUPAC3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2nc(SCc3nc(-c4cccc(Br)c4)no3)n[nH]2)cc1
InChIInChI=1S/C17H11BrClN5OS/c18-12-3-1-2-11(8-12)16-20-14(25-24-16)9-26-17-21-15(22-23-17)10-4-6-13(19)7-5-10/h1-8H,9H2,(H,21,22,23)
InChIKeyDJHMTWQHVOAWHF-UHFFFAOYSA-N
MW448.73 g/mol
LogP5.23
Rot. Bonds5

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

3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 34793737) has the molecular formula C17H11BrClN5OS and a molecular weight of 448.73 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID34793737
Molecular FormulaC17H11BrClN5OS
Molecular Weight448.73 g/mol
Exact Mass446.96
IUPAC Name3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2nc(SCc3nc(-c4cccc(Br)c4)no3)n[nH]2)cc1
InChIInChI=1S/C17H11BrClN5OS/c18-12-3-1-2-11(8-12)16-20-14(25-24-16)9-26-17-21-15(22-23-17)10-4-6-13(19)7-5-10/h1-8H,9H2,(H,21,22,23)
InChIKeyDJHMTWQHVOAWHF-UHFFFAOYSA-N
XLogP5.23
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8738960
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
3-(3-methoxyphenyl)-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9361161
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 50785995
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 50874874
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 34793737) is 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Clc1ccc(-c2nc(SCc3nc(-c4cccc(Br)c4)no3)n[nH]2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DJHMTWQHVOAWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN5OS/c18-12-3-1-2-11(8-12)16-20-14(25-24-16)9-26-17-21-15(22-23-17)10-4-6-13(19)7-5-10/h1-8H,9H2,(H,21,22,23).
What are the key properties of 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 448.73 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 34793737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).