N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C16H16N4OS2 — CID 7628096

IUPACN-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCCSc1ccccc1
InChIInChI=1S/C16H16N4OS2/c21-15(17-9-11-22-13-6-2-1-3-7-13)12-23-16-19-18-14-8-4-5-10-20(14)16/h1-8,10H,9,11-12H2,(H,17,21)
InChIKeySPUIMFYGBHLLOY-UHFFFAOYSA-N
MW344.47 g/mol
LogP2.73
Rot. Bonds7

About N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 7628096) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID7628096
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC NameN-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCCSc1ccccc1
InChIInChI=1S/C16H16N4OS2/c21-15(17-9-11-22-13-6-2-1-3-7-13)12-23-16-19-18-14-8-4-5-10-20(14)16/h1-8,10H,9,11-12H2,(H,17,21)
InChIKeySPUIMFYGBHLLOY-UHFFFAOYSA-N
XLogP2.73
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 4639061
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7605214
2-(4-fluorophenyl)sulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51252037
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
2-(2-hydroxyphenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 62000718
N-(3-methyl-1-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 43028451
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
2-[methyl-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-N-propylacetamide
CID 9373409
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
N-[(2R)-pentan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2434105
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 9483010

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 7628096) is N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2ccccn12)NCCSc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is SPUIMFYGBHLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c21-15(17-9-11-22-13-6-2-1-3-7-13)12-23-16-19-18-14-8-4-5-10-20(14)16/h1-8,10H,9,11-12H2,(H,17,21).
What are the key properties of N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 344.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).