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

C21H24N4O2S — CID 40659884

IUPAC4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCCOc3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C21H24N4O2S/c1-17-6-5-7-18(16-17)25-20(24-10-12-26-13-11-24)22-23-21(25)28-15-14-27-19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3
InChIKeyUVKAJJWQAORZFB-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.58
Rot. Bonds7

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

4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 40659884) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID40659884
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1cccc(-n2c(SCCOc3ccccc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C21H24N4O2S/c1-17-6-5-7-18(16-17)25-20(24-10-12-26-13-11-24)22-23-21(25)28-15-14-27-19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3
InChIKeyUVKAJJWQAORZFB-UHFFFAOYSA-N
XLogP3.58
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.58
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-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 40659908
4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 55847327
4-[4-(3-methylphenyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55997404
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
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-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 27627064
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052
N-(2-methoxyethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659872
4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27762605
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (CID 40659884) is 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is Cc1cccc(-n2c(SCCOc3ccccc3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is UVKAJJWQAORZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-17-6-5-7-18(16-17)25-20(24-10-12-26-13-11-24)22-23-21(25)28-15-14-27-19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 396.52 g/mol, XLogP of 3.58, 7 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-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 40659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).