2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C18H13BrN4OS — CID 16571829

IUPAC2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(SCc2ccc(-n3cccn3)cc2)o1
InChIInChI=1S/C18H13BrN4OS/c19-16-5-2-1-4-15(16)17-21-22-18(24-17)25-12-13-6-8-14(9-7-13)23-11-3-10-20-23/h1-11H,12H2
InChIKeyYIPOMIWDQOPYLA-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.98
Rot. Bonds5

About 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 16571829) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID16571829
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(SCc2ccc(-n3cccn3)cc2)o1
InChIInChI=1S/C18H13BrN4OS/c19-16-5-2-1-4-15(16)17-21-22-18(24-17)25-12-13-6-8-14(9-7-13)23-11-3-10-20-23/h1-11H,12H2
InChIKeyYIPOMIWDQOPYLA-UHFFFAOYSA-N
XLogP4.98
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571272
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 3960712
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571112
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 16571829) is 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(SCc2ccc(-n3cccn3)cc2)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YIPOMIWDQOPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-16-5-2-1-4-15(16)17-21-22-18(24-17)25-12-13-6-8-14(9-7-13)23-11-3-10-20-23/h1-11H,12H2.
What are the key properties of 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 413.30 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 16571829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).