2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

C22H25N5O2S — CID 112782943

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)c1
InChIInChI=1S/C22H25N5O2S/c1-25-11-13-26(14-12-25)20(28)16-30-22-24-23-21(17-7-6-10-19(15-17)29-2)27(22)18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3
InChIKeyZHZLACBFKWOWAK-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.81
Rot. Bonds6

About 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 112782943) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID112782943
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)c1
InChIInChI=1S/C22H25N5O2S/c1-25-11-13-26(14-12-25)20(28)16-30-22-24-23-21(17-7-6-10-19(15-17)29-2)27(22)18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3
InChIKeyZHZLACBFKWOWAK-UHFFFAOYSA-N
XLogP2.81
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78762971
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 55524989
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 42742688
3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 4592203
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 112782943) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZHZLACBFKWOWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-25-11-13-26(14-12-25)20(28)16-30-22-24-23-21(17-7-6-10-19(15-17)29-2)27(22)18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 423.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112782943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).