N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H16ClN5OS — CID 2618297

IUPACN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN5OS/c1-2-23-16(12-7-4-3-5-8-12)21-22-17(23)25-11-14(24)20-13-9-6-10-19-15(13)18/h3-10H,2,11H2,1H3,(H,20,24)
InChIKeyGBPLLRCHQOCRHT-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.74
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2618297) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2618297
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H16ClN5OS/c1-2-23-16(12-7-4-3-5-8-12)21-22-17(23)25-11-14(24)20-13-9-6-10-19-15(13)18/h3-10H,2,11H2,1H3,(H,20,24)
InChIKeyGBPLLRCHQOCRHT-UHFFFAOYSA-N
XLogP3.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
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
N-(2,4-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 854427
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2618297) is N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GBPLLRCHQOCRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-2-23-16(12-7-4-3-5-8-12)21-22-17(23)25-11-14(24)20-13-9-6-10-19-15(13)18/h3-10H,2,11H2,1H3,(H,20,24).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 373.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2618297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).