1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H34N6O3S2 — CID 4000880

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C27H34N6O3S2/c1-2-33-26(23-11-8-12-24(19-23)38(35,36)32-13-6-7-14-32)28-29-27(33)37-21-25(34)31-17-15-30(16-18-31)20-22-9-4-3-5-10-22/h3-5,8-12,19H,2,6-7,13-18,20-21H2,1H3
InChIKeyCVGWENWYYRUEEX-UHFFFAOYSA-N
MW554.74 g/mol
LogP3.19
Rot. Bonds9

About 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4000880) has the molecular formula C27H34N6O3S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4000880
Molecular FormulaC27H34N6O3S2
Molecular Weight554.74 g/mol
Exact Mass554.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C27H34N6O3S2/c1-2-33-26(23-11-8-12-24(19-23)38(35,36)32-13-6-7-14-32)28-29-27(33)37-21-25(34)31-17-15-30(16-18-31)20-22-9-4-3-5-10-22/h3-5,8-12,19H,2,6-7,13-18,20-21H2,1H3
InChIKeyCVGWENWYYRUEEX-UHFFFAOYSA-N
XLogP3.19
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 42987888
5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 42987880
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46673776
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1137215
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563782
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 39958898
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4000880) is 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CVGWENWYYRUEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S2/c1-2-33-26(23-11-8-12-24(19-23)38(35,36)32-13-6-7-14-32)28-29-27(33)37-21-25(34)31-17-15-30(16-18-31)20-22-9-4-3-5-10-22/h3-5,8-12,19H,2,6-7,13-18,20-21H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 554.74 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4000880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).