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

C21H29N5OS — CID 18158334

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5OS/c27-20(16-28-21-22-19(23-24-21)14-17-6-4-5-7-17)26-12-10-25(11-13-26)15-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2,(H,22,23,24)
InChIKeyGHVZFHNILHIVNJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.97
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18158334) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18158334
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5OS/c27-20(16-28-21-22-19(23-24-21)14-17-6-4-5-7-17)26-12-10-25(11-13-26)15-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2,(H,22,23,24)
InChIKeyGHVZFHNILHIVNJ-UHFFFAOYSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16587893
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24651946
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18144174
N-[(2-chlorophenyl)methyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134468
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 18205657
1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40809104
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
N-cyclohexyl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587682
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848575
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18158334) is 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(CC2CCCC2)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GHVZFHNILHIVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c27-20(16-28-21-22-19(23-24-21)14-17-6-4-5-7-17)26-12-10-25(11-13-26)15-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2,(H,22,23,24).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18158334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).