1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H27N5OS — CID 16518805

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1
InChIInChI=1S/C23H27N5OS/c1-18-8-10-20(11-9-18)22-24-25-23(26(22)2)30-17-21(29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyGVNAWRJJUMZWDY-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.23
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16518805) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16518805
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1
InChIInChI=1S/C23H27N5OS/c1-18-8-10-20(11-9-18)22-24-25-23(26(22)2)30-17-21(29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyGVNAWRJJUMZWDY-UHFFFAOYSA-N
XLogP3.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
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CID 1197911
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
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CID 42742470
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112842469
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16518805) is 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GVNAWRJJUMZWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-18-8-10-20(11-9-18)22-24-25-23(26(22)2)30-17-21(29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 421.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16518805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).