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

C23H27N5O2S — CID 55357828

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17-4-3-5-18(14-17)15-27-10-12-28(13-11-27)21(29)16-31-23-24-22(25-26-23)19-6-8-20(30-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,25,26)
InChIKeyLKVZAJTXCYWRBK-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.23
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 55357828) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID55357828
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17-4-3-5-18(14-17)15-27-10-12-28(13-11-27)21(29)16-31-23-24-22(25-26-23)19-6-8-20(30-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,25,26)
InChIKeyLKVZAJTXCYWRBK-UHFFFAOYSA-N
XLogP3.23
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679685
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4841070
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896789
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 27999707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 55357828) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(-c2nc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is LKVZAJTXCYWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-4-3-5-18(14-17)15-27-10-12-28(13-11-27)21(29)16-31-23-24-22(25-26-23)19-6-8-20(30-2)9-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55357828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).