2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C17H18N4O2S — CID 855348

IUPAC2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccco2)n1-c1cc(C)ccc1C
InChIInChI=1S/C17H18N4O2S/c1-11-6-7-12(2)13(9-11)21-16(14-5-4-8-23-14)19-20-17(21)24-10-15(22)18-3/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeySYKWWAODOCGPLS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 855348) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID855348
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccco2)n1-c1cc(C)ccc1C
InChIInChI=1S/C17H18N4O2S/c1-11-6-7-12(2)13(9-11)21-16(14-5-4-8-23-14)19-20-17(21)24-10-15(22)18-3/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeySYKWWAODOCGPLS-UHFFFAOYSA-N
XLogP2.98
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-(4-Chloro-2-methoxy-5-methylphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1264900
N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-[5-Furan-2-yl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 855326
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
N-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea
CID 990336
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 855348) is 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccco2)n1-c1cc(C)ccc1C.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is SYKWWAODOCGPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-6-7-12(2)13(9-11)21-16(14-5-4-8-23-14)19-20-17(21)24-10-15(22)18-3/h4-9H,10H2,1-3H3,(H,18,22).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 342.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 855348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).