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

C26H24N4O4S — CID 1206836

IUPACN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-17(31)18-9-12-20(13-10-18)27-24(32)16-35-26-29-28-25(30(26)21-7-5-4-6-8-21)19-11-14-22(33-2)23(15-19)34-3/h4-15H,16H2,1-3H3,(H,27,32)
InChIKeyXAELNKRCUJONEH-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.88
Rot. Bonds9

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

N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1206836) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1206836
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H24N4O4S/c1-17(31)18-9-12-20(13-10-18)27-24(32)16-35-26-29-28-25(30(26)21-7-5-4-6-8-21)19-11-14-22(33-2)23(15-19)34-3/h4-15H,16H2,1-3H3,(H,27,32)
InChIKeyXAELNKRCUJONEH-UHFFFAOYSA-N
XLogP4.88
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1206836) is N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XAELNKRCUJONEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17(31)18-9-12-20(13-10-18)27-24(32)16-35-26-29-28-25(30(26)21-7-5-4-6-8-21)19-11-14-22(33-2)23(15-19)34-3/h4-15H,16H2,1-3H3,(H,27,32).
What are the key properties of N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.57 g/mol, XLogP of 4.88, 9 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1206836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).