2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C24H19N5OS — CID 2822417

IUPAC2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H19N5OS/c1-29-23(20-14-19(15-25-16-20)13-12-18-8-4-2-5-9-18)27-28-24(29)31-17-22(30)26-21-10-6-3-7-11-21/h2-11,14-16H,17H2,1H3,(H,26,30)
InChIKeyAWYFJXJHLXDBRD-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.01
Rot. Bonds5

About 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2822417) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2822417
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H19N5OS/c1-29-23(20-14-19(15-25-16-20)13-12-18-8-4-2-5-9-18)27-28-24(29)31-17-22(30)26-21-10-6-3-7-11-21/h2-11,14-16H,17H2,1H3,(H,26,30)
InChIKeyAWYFJXJHLXDBRD-UHFFFAOYSA-N
XLogP4.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2822421
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071
N-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2822417) is 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cncc(C#Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AWYFJXJHLXDBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-29-23(20-14-19(15-25-16-20)13-12-18-8-4-2-5-9-18)27-28-24(29)31-17-22(30)26-21-10-6-3-7-11-21/h2-11,14-16H,17H2,1H3,(H,26,30).
What are the key properties of 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 425.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2822417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).