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

C18H22ClN5OS — CID 18144174

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN5OS/c19-15-3-1-2-13(10-15)11-23-6-8-24(9-7-23)16(25)12-26-18-20-17(21-22-18)14-4-5-14/h1-3,10,14H,4-9,11-12H2,(H,20,21,22)
InChIKeyIXSLFCOYFVRUOY-UHFFFAOYSA-N
MW391.93 g/mol
LogP2.77
Rot. Bonds6

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

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18144174) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18144174
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN5OS/c19-15-3-1-2-13(10-15)11-23-6-8-24(9-7-23)16(25)12-26-18-20-17(21-22-18)14-4-5-14/h1-3,10,14H,4-9,11-12H2,(H,20,21,22)
InChIKeyIXSLFCOYFVRUOY-UHFFFAOYSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
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CID 118762638
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1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18144174) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(C2CC2)n1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IXSLFCOYFVRUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c19-15-3-1-2-13(10-15)11-23-6-8-24(9-7-23)16(25)12-26-18-20-17(21-22-18)14-4-5-14/h1-3,10,14H,4-9,11-12H2,(H,20,21,22).
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 391.93 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18144174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).