2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H23N5O2S — CID 2548257

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-19-9-7-18(8-10-19)26-16-22-23-21(26)29-15-20(27)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3
InChIKeyDKOMNEYBSUNUCD-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.72
Rot. Bonds6

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

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2548257) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2548257
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-19-9-7-18(8-10-19)26-16-22-23-21(26)29-15-20(27)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3
InChIKeyDKOMNEYBSUNUCD-UHFFFAOYSA-N
XLogP2.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfonyl-1-piperidin-1-ylethanone
CID 1263400
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
1-[4-(4-methoxyphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 1474447
2-[[4-(2-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2116064
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 644940
4-({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)morpholine
CID 859708
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 977454
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1073205
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
2-[3-amino-5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1578136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2548257) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DKOMNEYBSUNUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-19-9-7-18(8-10-19)26-16-22-23-21(26)29-15-20(27)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 409.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2548257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).