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

C16H16N4O2S — CID 855346

IUPAC2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1
InChIInChI=1S/C16H16N4O2S/c1-11-5-3-6-12(9-11)20-15(13-7-4-8-22-13)18-19-16(20)23-10-14(21)17-2/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyKRAOJXHKPJCGKK-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.67
Rot. Bonds5

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

2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 855346) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID855346
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1
InChIInChI=1S/C16H16N4O2S/c1-11-5-3-6-12(9-11)20-15(13-7-4-8-22-13)18-19-16(20)23-10-14(21)17-2/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyKRAOJXHKPJCGKK-UHFFFAOYSA-N
XLogP2.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 855346) is 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is KRAOJXHKPJCGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-5-3-6-12(9-11)20-15(13-7-4-8-22-13)18-19-16(20)23-10-14(21)17-2/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 328.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 855346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).