3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one

C24H26N4O3S — CID 74224102

IUPAC3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS/C=C\c1ccccc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C24H26N4O3S/c29-24(11-15-32-14-10-20-4-2-1-3-5-20)27-12-13-30-23(16-27)17-31-22-8-6-21(7-9-22)28-19-25-18-26-28/h1-10,14,18-19,23H,11-13,15-17H2/b14-10-
InChIKeyZWWIGSIRLYWYLK-UVTDQMKNSA-N
MW450.56 g/mol
LogP3.67
Rot. Bonds9

About 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one

3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one (PubChem CID 74224102) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
PubChem CID74224102
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCS/C=C\c1ccccc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C24H26N4O3S/c29-24(11-15-32-14-10-20-4-2-1-3-5-20)27-12-13-30-23(16-27)17-31-22-8-6-21(7-9-22)28-19-25-18-26-28/h1-10,14,18-19,23H,11-13,15-17H2/b14-10-
InChIKeyZWWIGSIRLYWYLK-UVTDQMKNSA-N
XLogP3.67
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.67
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-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 3868696
(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
CID 3860035
1-[4-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 3823221
3-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 3803792
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholine-4-carbothioamide
CID 3672617
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-phenylmethanone
CID 46041108
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone
CID 3740231
2-(2,6-difluorophenyl)-1-[(2S)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 92757982
2-(2,6-difluorophenyl)-1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46100170
[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
CID 5003545

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one (CID 74224102) is 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one is O=C(CCS/C=C\c1ccccc1)N1CCOC(COc2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one?
The InChIKey is ZWWIGSIRLYWYLK-UVTDQMKNSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-24(11-15-32-14-10-20-4-2-1-3-5-20)27-12-13-30-23(16-27)17-31-22-8-6-21(7-9-22)28-19-25-18-26-28/h1-10,14,18-19,23H,11-13,15-17H2/b14-10-.
What are the key properties of 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one?
3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one has a molecular weight of 450.56 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 74224102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).