2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone

C23H24ClN5O3S — CID 55888170

IUPAC2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-17-2-6-19(7-3-17)29-16-25-26-23(29)33-15-22(31)28-12-10-27(11-13-28)21(30)14-32-20-8-4-18(24)5-9-20/h2-9,16H,10-15H2,1H3
InChIKeyFBAUUYKWSOASKL-UHFFFAOYSA-N
MW486.00 g/mol
LogP3.07
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone (PubChem CID 55888170) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
PubChem CID55888170
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-17-2-6-19(7-3-17)29-16-25-26-23(29)33-15-22(31)28-12-10-27(11-13-28)21(30)14-32-20-8-4-18(24)5-9-20/h2-9,16H,10-15H2,1H3
InChIKeyFBAUUYKWSOASKL-UHFFFAOYSA-N
XLogP3.07
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 39191582
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
CID 39581526
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
CID 55888045
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 49070629
1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78845554
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 95348909

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone (CID 55888170) is 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone?
The InChIKey is FBAUUYKWSOASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-17-2-6-19(7-3-17)29-16-25-26-23(29)33-15-22(31)28-12-10-27(11-13-28)21(30)14-32-20-8-4-18(24)5-9-20/h2-9,16H,10-15H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone has a molecular weight of 486.00 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55888170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).