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

C22H22N6O2S — CID 17455158

IUPAC4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)n1
InChIInChI=1S/C22H22N6O2S/c1-16-7-5-6-10-18(16)20-23-19(30-26-20)15-31-22-25-24-21(27-11-13-29-14-12-27)28(22)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyNPSWJJJIHMIMNU-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds6

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

4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 17455158) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
PubChem CID17455158
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)n1
InChIInChI=1S/C22H22N6O2S/c1-16-7-5-6-10-18(16)20-23-19(30-26-20)15-31-22-25-24-21(27-11-13-29-14-12-27)28(22)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyNPSWJJJIHMIMNU-UHFFFAOYSA-N
XLogP3.75
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 3250561
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24649711
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862
5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 8723550
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 33481773
4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 38141198
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052
3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9407687
3-(2-methylphenyl)-5-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 29461012
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
4-[5-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24585059
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (CID 17455158) is 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is Cc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)n1.
What is the InChIKey of 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is NPSWJJJIHMIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-16-7-5-6-10-18(16)20-23-19(30-26-20)15-31-22-25-24-21(27-11-13-29-14-12-27)28(22)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3.
What are the key properties of 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 434.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 17455158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).