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

C18H22N6O3S — CID 8906065

IUPAC4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nnc1N1CCOCC1
InChIInChI=1S/C18H22N6O3S/c1-3-24-17(23-8-10-26-11-9-23)20-21-18(24)28-12-15-19-16(22-27-15)13-4-6-14(25-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyMTTXXYIJQHCLDA-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.49
Rot. Bonds7

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

4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 8906065) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID8906065
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nnc1N1CCOCC1
InChIInChI=1S/C18H22N6O3S/c1-3-24-17(23-8-10-26-11-9-23)20-21-18(24)28-12-15-19-16(22-27-15)13-4-6-14(25-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyMTTXXYIJQHCLDA-UHFFFAOYSA-N
XLogP2.49
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
4-[4-(2-methylpropyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55733277
4-[4-ethyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8838342
3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 17451288
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
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-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 39069417
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8838379
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 8906065) is 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is CCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is MTTXXYIJQHCLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-3-24-17(23-8-10-26-11-9-23)20-21-18(24)28-12-15-19-16(22-27-15)13-4-6-14(25-2)7-5-13/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 402.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 8906065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).