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

C22H22N6O2S — CID 78827052

IUPAC4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H22N6O2S/c1-16-6-5-9-18(14-16)28-21(27-10-12-29-13-11-27)24-25-22(28)31-15-19-23-20(30-26-19)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyPBURURSJJDPEBQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds6

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

4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 78827052) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID78827052
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2N2CCOCC2)c1
InChIInChI=1S/C22H22N6O2S/c1-16-6-5-9-18(14-16)28-21(27-10-12-29-13-11-27)24-25-22(28)31-15-19-23-20(30-26-19)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyPBURURSJJDPEBQ-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

3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46593769
4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27762605
4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24680749
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
4-[5-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24585059
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 27762512
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 78827052) is 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is Cc1cccc(-n2c(SCc3noc(-c4ccccc4)n3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is PBURURSJJDPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-16-6-5-9-18(14-16)28-21(27-10-12-29-13-11-27)24-25-22(28)31-15-19-23-20(30-26-19)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-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-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 78827052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).