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

C18H13BrN4OS — CID 16571272

IUPAC2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)o2)c1
InChIInChI=1S/C18H13BrN4OS/c19-15-4-1-3-14(11-15)17-21-22-18(24-17)25-12-13-5-7-16(8-6-13)23-10-2-9-20-23/h1-11H,12H2
InChIKeyGQSHSFSACSGMKG-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.98
Rot. Bonds5

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

2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 16571272) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID16571272
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)o2)c1
InChIInChI=1S/C18H13BrN4OS/c19-15-4-1-3-14(11-15)17-21-22-18(24-17)25-12-13-5-7-16(8-6-13)23-10-2-9-20-23/h1-11H,12H2
InChIKeyGQSHSFSACSGMKG-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-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571829
[4-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 39806545
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 4267462
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
3-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylpropanamide
CID 3503612
[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
CID 38873588

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 16571272) is 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Brc1cccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)o2)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is GQSHSFSACSGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-15-4-1-3-14(11-15)17-21-22-18(24-17)25-12-13-5-7-16(8-6-13)23-10-2-9-20-23/h1-11H,12H2.
What are the key properties of 2-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-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-(3-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 16571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).