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

C23H24N4O4S — CID 19731138

IUPACN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N4O4S/c1-5-12-27-22(17-8-11-19(30-3)20(13-17)31-4)25-26-23(27)32-14-21(29)24-18-9-6-16(7-10-18)15(2)28/h5-11,13H,1,12,14H2,2-4H3,(H,24,29)
InChIKeyOROYMCIUIVZXDV-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.08
Rot. Bonds10

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

N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19731138) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19731138
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N4O4S/c1-5-12-27-22(17-8-11-19(30-3)20(13-17)31-4)25-26-23(27)32-14-21(29)24-18-9-6-16(7-10-18)15(2)28/h5-11,13H,1,12,14H2,2-4H3,(H,24,29)
InChIKeyOROYMCIUIVZXDV-UHFFFAOYSA-N
XLogP4.08
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.08
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-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19731138) is N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OROYMCIUIVZXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-12-27-22(17-8-11-19(30-3)20(13-17)31-4)25-26-23(27)32-14-21(29)24-18-9-6-16(7-10-18)15(2)28/h5-11,13H,1,12,14H2,2-4H3,(H,24,29).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19731138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).