4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C18H23F3N4O2S — CID 55997404

IUPAC4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCCCOCC(F)(F)F)nnc2N2CCOCC2)c1
InChIInChI=1S/C18H23F3N4O2S/c1-14-4-2-5-15(12-14)25-16(24-6-9-26-10-7-24)22-23-17(25)28-11-3-8-27-13-18(19,20)21/h2,4-5,12H,3,6-11,13H2,1H3
InChIKeyYSGQQWWIUIWJBW-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.47
Rot. Bonds8

About 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 55997404) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID55997404
Molecular FormulaC18H23F3N4O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCCCOCC(F)(F)F)nnc2N2CCOCC2)c1
InChIInChI=1S/C18H23F3N4O2S/c1-14-4-2-5-15(12-14)25-16(24-6-9-26-10-7-24)22-23-17(25)28-11-3-8-27-13-18(19,20)21/h2,4-5,12H,3,6-11,13H2,1H3
InChIKeyYSGQQWWIUIWJBW-UHFFFAOYSA-N
XLogP3.47
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 40659908
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
N-(2-methoxyethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659872
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
N-benzyl-N-cyclopropyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55845558
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27762605
2,2,2-trifluoroethyl N-[2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 56529176
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-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 55997404) is 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine is Cc1cccc(-n2c(SCCCOCC(F)(F)F)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is YSGQQWWIUIWJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-14-4-2-5-15(12-14)25-16(24-6-9-26-10-7-24)22-23-17(25)28-11-3-8-27-13-18(19,20)21/h2,4-5,12H,3,6-11,13H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 416.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55997404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).