2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H16N6OS — CID 123607885

IUPAC2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILES[C-]#[N+]c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2CC)cn1
InChIInChI=1S/C18H16N6OS/c1-3-24-17(13-9-10-15(19-2)20-11-13)22-23-18(24)26-12-16(25)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1H3,(H,21,25)
InChIKeyFQOJGWBOSIJCRW-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.64
Rot. Bonds6

About 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 123607885) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID123607885
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILES[C-]#[N+]c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2CC)cn1
InChIInChI=1S/C18H16N6OS/c1-3-24-17(13-9-10-15(19-2)20-11-13)22-23-18(24)26-12-16(25)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1H3,(H,21,25)
InChIKeyFQOJGWBOSIJCRW-UHFFFAOYSA-N
XLogP3.64
TPSA77.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-[6-(dimethylsulfamoyl)-3-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005876
2-[[4-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71006336
2-[[5-(2,3-dihydro-1-benzofuran-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006614
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[[5-(3,5-difluoro-2-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006646
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[4-ethyl-5-(1,6-naphthyridin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005846
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005994
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 123607885) is 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is [C-]#[N+]c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2CC)cn1.
What is the InChIKey of 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is FQOJGWBOSIJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-3-24-17(13-9-10-15(19-2)20-11-13)22-23-18(24)26-12-16(25)21-14-7-5-4-6-8-14/h4-11H,3,12H2,1H3,(H,21,25).
What are the key properties of 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 364.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 123607885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).