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

C28H27Cl2N5OS — CID 42742470

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C28H27Cl2N5OS/c1-20-7-9-22(10-8-20)27-31-32-28(35(27)23-11-12-24(29)25(30)17-23)37-19-26(36)34-15-13-33(14-16-34)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyFEZWARPDWNPZLO-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.99
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42742470) has the molecular formula C28H27Cl2N5OS and a molecular weight of 552.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42742470
Molecular FormulaC28H27Cl2N5OS
Molecular Weight552.53 g/mol
Exact Mass551.13
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C28H27Cl2N5OS/c1-20-7-9-22(10-8-20)27-31-32-28(35(27)23-11-12-24(29)25(30)17-23)37-19-26(36)34-15-13-33(14-16-34)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyFEZWARPDWNPZLO-UHFFFAOYSA-N
XLogP5.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3473558
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
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
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
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23831181
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42742470) is 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FEZWARPDWNPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5OS/c1-20-7-9-22(10-8-20)27-31-32-28(35(27)23-11-12-24(29)25(30)17-23)37-19-26(36)34-15-13-33(14-16-34)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 552.53 g/mol, XLogP of 5.99, 7 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-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42742470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).