2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C28H30N6OS — CID 24679691

IUPAC2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ccccn3)CC2)c(C)c1
InChIInChI=1S/C28H30N6OS/c1-21-11-12-24(22(2)18-21)34-26(19-23-8-4-3-5-9-23)30-31-28(34)36-20-27(35)33-16-14-32(15-17-33)25-10-6-7-13-29-25/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyHKESOMKYXMJPJL-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.31
Rot. Bonds7

About 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 24679691) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID24679691
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ccccn3)CC2)c(C)c1
InChIInChI=1S/C28H30N6OS/c1-21-11-12-24(22(2)18-21)34-26(19-23-8-4-3-5-9-23)30-31-28(34)36-20-27(35)33-16-14-32(15-17-33)25-10-6-7-13-29-25/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyHKESOMKYXMJPJL-UHFFFAOYSA-N
XLogP4.31
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112779147
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
4-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4879698
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 31052227
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654123
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 30383715
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55504114
1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 85480221
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 24679691) is 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ccccn3)CC2)c(C)c1.
What is the InChIKey of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is HKESOMKYXMJPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-21-11-12-24(22(2)18-21)34-26(19-23-8-4-3-5-9-23)30-31-28(34)36-20-27(35)33-16-14-32(15-17-33)25-10-6-7-13-29-25/h3-13,18H,14-17,19-20H2,1-2H3.
What are the key properties of 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 498.66 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24679691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).