2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H24N6OS — CID 55504114

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C21H24N6OS/c1-16-6-7-18(13-17(16)2)27-15-23-24-21(27)29-14-20(28)26-11-9-25(10-12-26)19-5-3-4-8-22-19/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyRXDTWIFNKXNIFV-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.72
Rot. Bonds5

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 55504114) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID55504114
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C21H24N6OS/c1-16-6-7-18(13-17(16)2)27-15-23-24-21(27)29-14-20(28)26-11-9-25(10-12-26)19-5-3-4-8-22-19/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyRXDTWIFNKXNIFV-UHFFFAOYSA-N
XLogP2.72
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835752
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112810096
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112795746
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46557397
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 55504114) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccn3)CC2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RXDTWIFNKXNIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-16-6-7-18(13-17(16)2)27-15-23-24-21(27)29-14-20(28)26-11-9-25(10-12-26)19-5-3-4-8-22-19/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 408.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).