1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone

C31H33N5O3S — CID 42731583

IUPAC1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(C(=O)Cc4ccccc4)C(C)C3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33N5O3S/c1-22-9-11-25(12-10-22)30-32-33-31(36(30)26-13-15-27(39-3)16-14-26)40-21-29(38)34-17-18-35(23(2)20-34)28(37)19-24-7-5-4-6-8-24/h4-16,23H,17-21H2,1-3H3
InChIKeySGWVQHNANUQLDJ-UHFFFAOYSA-N
MW555.70 g/mol
LogP4.65
Rot. Bonds8

About 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone

1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 42731583) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID42731583
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(C(=O)Cc4ccccc4)C(C)C3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33N5O3S/c1-22-9-11-25(12-10-22)30-32-33-31(36(30)26-13-15-27(39-3)16-14-26)40-21-29(38)34-17-18-35(23(2)20-34)28(37)19-24-7-5-4-6-8-24/h4-16,23H,17-21H2,1-3H3
InChIKeySGWVQHNANUQLDJ-UHFFFAOYSA-N
XLogP4.65
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42731588
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731582
1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3962462
1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3935390
1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one
CID 4287272
2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42731715
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
CID 4029786
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
CID 5138340
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78762971
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 4240144
3-cyclopentyl-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 3992422
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731708

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone (CID 42731583) is 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone is COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)Cc4ccccc4)C(C)C3)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is SGWVQHNANUQLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-22-9-11-25(12-10-22)30-32-33-31(36(30)26-13-15-27(39-3)16-14-26)40-21-29(38)34-17-18-35(23(2)20-34)28(37)19-24-7-5-4-6-8-24/h4-16,23H,17-21H2,1-3H3.
What are the key properties of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 555.70 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 42731583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).