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

C22H18N4O2S2 — CID 1302889

IUPACN-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S2/c1-15(27)16-9-11-17(12-10-16)23-20(28)14-30-22-25-24-21(19-8-5-13-29-19)26(22)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,28)
InChIKeyUWMZVUAPLFIDCQ-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.93
Rot. Bonds7

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

N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1302889) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1302889
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC NameN-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S2/c1-15(27)16-9-11-17(12-10-16)23-20(28)14-30-22-25-24-21(19-8-5-13-29-19)26(22)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,28)
InChIKeyUWMZVUAPLFIDCQ-UHFFFAOYSA-N
XLogP4.93
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1302889) is N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UWMZVUAPLFIDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-15(27)16-9-11-17(12-10-16)23-20(28)14-30-22-25-24-21(19-8-5-13-29-19)26(22)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,28).
What are the key properties of N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1302889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).