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

C16H17BrN6O2S — CID 38141198

IUPAC4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1N1CCOCC1
InChIInChI=1S/C16H17BrN6O2S/c1-22-15(23-5-7-24-8-6-23)19-20-16(22)26-10-13-18-14(21-25-13)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyVEPABYMDWWQADW-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.76
Rot. Bonds5

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

4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 38141198) has the molecular formula C16H17BrN6O2S and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
PubChem CID38141198
Molecular FormulaC16H17BrN6O2S
Molecular Weight437.32 g/mol
Exact Mass436.03
IUPAC Name4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1N1CCOCC1
InChIInChI=1S/C16H17BrN6O2S/c1-22-15(23-5-7-24-8-6-23)19-20-16(22)26-10-13-18-14(21-25-13)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyVEPABYMDWWQADW-UHFFFAOYSA-N
XLogP2.76
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 39069417
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8906065
(3S)-4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylmorpholine
CID 34553697
4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 17455158
3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 36750946
4-[4-(2-methylpropyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55733277
3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112795677
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine (CID 38141198) is 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine is Cn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1N1CCOCC1.
What is the InChIKey of 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is VEPABYMDWWQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O2S/c1-22-15(23-5-7-24-8-6-23)19-20-16(22)26-10-13-18-14(21-25-13)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 437.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 38141198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).