4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

C21H19BrN6O2S — CID 33481773

IUPAC4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESBrc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)o1
InChIInChI=1S/C21H19BrN6O2S/c22-17-9-5-4-8-16(17)19-24-23-18(30-19)14-31-21-26-25-20(27-10-12-29-13-11-27)28(21)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyDKPOGHAQWAECFD-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.21
Rot. Bonds6

About 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 33481773) has the molecular formula C21H19BrN6O2S and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
PubChem CID33481773
Molecular FormulaC21H19BrN6O2S
Molecular Weight499.39 g/mol
Exact Mass498.05
IUPAC Name4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESBrc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)o1
InChIInChI=1S/C21H19BrN6O2S/c22-17-9-5-4-8-16(17)19-24-23-18(30-19)14-31-21-26-25-20(27-10-12-29-13-11-27)28(21)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyDKPOGHAQWAECFD-UHFFFAOYSA-N
XLogP4.21
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-bromophenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 35381858
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 60588645
4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 17455158
4-[4-ethyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8838342
2-(2-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2623215
4-[5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27753396
2-(2-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9360305
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-(2-bromophenyl)-5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 31611029
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (CID 33481773) is 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is Brc1ccccc1-c1nnc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)o1.
What is the InChIKey of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is DKPOGHAQWAECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2S/c22-17-9-5-4-8-16(17)19-24-23-18(30-19)14-31-21-26-25-20(27-10-12-29-13-11-27)28(21)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 499.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 33481773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).