1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H24Cl2N6OS — CID 23971296

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H24Cl2N6OS/c1-18-2-3-21(28)16-23(18)32-12-14-33(15-13-32)24(35)17-36-26-31-30-25(19-8-10-29-11-9-19)34(26)22-6-4-20(27)5-7-22/h2-11,16H,12-15,17H2,1H3
InChIKeyODBGYUFLPBSDIG-UHFFFAOYSA-N
MW539.49 g/mol
LogP5.39
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23971296) has the molecular formula C26H24Cl2N6OS and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID23971296
Molecular FormulaC26H24Cl2N6OS
Molecular Weight539.49 g/mol
Exact Mass538.11
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H24Cl2N6OS/c1-18-2-3-21(28)16-23(18)32-12-14-33(15-13-32)24(35)17-36-26-31-30-25(19-8-10-29-11-9-19)34(26)22-6-4-20(27)5-7-22/h2-11,16H,12-15,17H2,1H3
InChIKeyODBGYUFLPBSDIG-UHFFFAOYSA-N
XLogP5.39
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23859566
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999116
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16514070
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 112782255
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1005797
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 23887372
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126125270
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23971296) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ODBGYUFLPBSDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6OS/c1-18-2-3-21(28)16-23(18)32-12-14-33(15-13-32)24(35)17-36-26-31-30-25(19-8-10-29-11-9-19)34(26)22-6-4-20(27)5-7-22/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 539.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).