2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone

C22H25N5O2S — CID 112800573

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(c3cccc(O)c3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-17-23-24-22(27(17)15-18-6-3-2-4-7-18)30-16-21(29)26-12-10-25(11-13-26)19-8-5-9-20(28)14-19/h2-9,14,28H,10-13,15-16H2,1H3
InChIKeyWRWDBHZGLUICEK-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.78
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone (PubChem CID 112800573) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
PubChem CID112800573
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(c3cccc(O)c3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-17-23-24-22(27(17)15-18-6-3-2-4-7-18)30-16-21(29)26-12-10-25(11-13-26)19-8-5-9-20(28)14-19/h2-9,14,28H,10-13,15-16H2,1H3
InChIKeyWRWDBHZGLUICEK-UHFFFAOYSA-N
XLogP2.78
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55754097
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 112759330
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]ethanone
CID 55859452
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
N-[1-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]benzamide
CID 33309093
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 126347861
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-(1-benzylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 9267787
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2966435
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55652148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone (CID 112800573) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone is Cc1nnc(SCC(=O)N2CCN(c3cccc(O)c3)CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WRWDBHZGLUICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-17-23-24-22(27(17)15-18-6-3-2-4-7-18)30-16-21(29)26-12-10-25(11-13-26)19-8-5-9-20(28)14-19/h2-9,14,28H,10-13,15-16H2,1H3.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112800573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).