2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

C22H23N7O2S — CID 2462465

IUPAC2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C22H23N7O2S/c1-16-14-19(29(27-16)18-6-4-3-5-7-18)24-20(30)15-32-22-26-25-21(28(22)12-13-31-2)17-8-10-23-11-9-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30)
InChIKeyLODFBJZRTXDSPX-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.21
Rot. Bonds9

About 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (PubChem CID 2462465) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
PubChem CID2462465
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C22H23N7O2S/c1-16-14-19(29(27-16)18-6-4-3-5-7-18)24-20(30)15-32-22-26-25-21(28(22)12-13-31-2)17-8-10-23-11-9-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30)
InChIKeyLODFBJZRTXDSPX-UHFFFAOYSA-N
XLogP3.21
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[2-(morpholin-4-yl)pyridin-4-yl]pyrimidin-4-yl]acetamide
CID 25138085
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816029
2-(4-Phenyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3137374
N'-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide
CID 5921308
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6458525
2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-2-yl)acetamide
CID 661656
Vuaa1
CID 1319135
1-Morpholin-4-yl-2-(5-pyridin-3-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 646352
({2-[4-(3-Dimethylamino-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 647868
N-Cyclohexyl-2-[4-(3-methoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650079

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide (CID 2462465) is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
The InChIKey is LODFBJZRTXDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-16-14-19(29(27-16)18-6-4-3-5-7-18)24-20(30)15-32-22-26-25-21(28(22)12-13-31-2)17-8-10-23-11-9-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide?
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide has a molecular weight of 449.54 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide is sourced from PubChem (CID 2462465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).