N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25FN4O4S — CID 4589220

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25FN4O4S/c1-4-11-28-21(14-32-18-8-6-17(24)7-9-18)26-27-23(28)33-15-22(29)25-13-16-5-10-19(30-2)20(12-16)31-3/h4-10,12H,1,11,13-15H2,2-3H3,(H,25,29)
InChIKeyGYVOZHOPXWOXPH-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.61
Rot. Bonds12

About N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4589220) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4589220
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25FN4O4S/c1-4-11-28-21(14-32-18-8-6-17(24)7-9-18)26-27-23(28)33-15-22(29)25-13-16-5-10-19(30-2)20(12-16)31-3/h4-10,12H,1,11,13-15H2,2-3H3,(H,25,29)
InChIKeyGYVOZHOPXWOXPH-UHFFFAOYSA-N
XLogP3.61
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4589220) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GYVOZHOPXWOXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-4-11-28-21(14-32-18-8-6-17(24)7-9-18)26-27-23(28)33-15-22(29)25-13-16-5-10-19(30-2)20(12-16)31-3/h4-10,12H,1,11,13-15H2,2-3H3,(H,25,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.54 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4589220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).