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

C19H24N6O2S — CID 24649711

IUPAC4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(SCc3nc(C(C)C)no3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H24N6O2S/c1-13(2)17-20-16(27-23-17)12-28-19-22-21-18(24-8-10-26-11-9-24)25(19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeySJECOYJLDLJVMX-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.21
Rot. Bonds6

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

4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 24649711) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID24649711
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(SCc3nc(C(C)C)no3)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H24N6O2S/c1-13(2)17-20-16(27-23-17)12-28-19-22-21-18(24-8-10-26-11-9-24)25(19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeySJECOYJLDLJVMX-UHFFFAOYSA-N
XLogP3.21
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
4-[4-phenyl-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 42948053
4-[4-phenyl-5-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 25332216
4-[5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 17455158
5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24649700
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
4-[5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46531176
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 55491134
3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 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) is 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is Cc1ccc(-n2c(SCc3nc(C(C)C)no3)nnc2N2CCOCC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is SJECOYJLDLJVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13(2)17-20-16(27-23-17)12-28-19-22-21-18(24-8-10-26-11-9-24)25(19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 400.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 24649711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).