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

C28H23N5O2S — CID 19727356

IUPACN-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1
InChIInChI=1S/C28H23N5O2S/c1-18(34)19-12-14-21(15-13-19)29-26(35)17-36-28-32-31-27(33(28)2)23-16-25(20-8-4-3-5-9-20)30-24-11-7-6-10-22(23)24/h3-16H,17H2,1-2H3,(H,29,35)
InChIKeyIRGKTVPJOOZTDO-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.63
Rot. Bonds7

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

N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19727356) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19727356
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC NameN-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1
InChIInChI=1S/C28H23N5O2S/c1-18(34)19-12-14-21(15-13-19)29-26(35)17-36-28-32-31-27(33(28)2)23-16-25(20-8-4-3-5-9-20)30-24-11-7-6-10-22(23)24/h3-16H,17H2,1-2H3,(H,29,35)
InChIKeyIRGKTVPJOOZTDO-UHFFFAOYSA-N
XLogP5.63
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19727339
N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727384
2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727349
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-[2-(4-methylsulfonylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 165437394
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
propan-2-yl 2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19727296

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19727356) is N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IRGKTVPJOOZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-18(34)19-12-14-21(15-13-19)29-26(35)17-36-28-32-31-27(33(28)2)23-16-25(20-8-4-3-5-9-20)30-24-11-7-6-10-22(23)24/h3-16H,17H2,1-2H3,(H,29,35).
What are the key properties of N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 5.63, 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-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19727356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).