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

C23H22N4O2S2 — CID 24587228

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

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24587228) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 24587228
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C)c(Sc2ccc(NC(=O)CSc3nncn3Cc3ccco3)cc2)c1
• InChI: InChI=1S/C23H22N4O2S2/c1-16-5-6-17(2)21(12-16)31-20-9-7-18(8-10-20)25-22(28)14-30-23-26-24-15-27(23)13-19-4-3-11-29-19/h3-12,15H,13-14H2,1-2H3,(H,25,28)
• InChIKey: QMGZOIPPUJBSEF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24587228) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CSc3nncn3Cc3ccco3)cc2)c1.

What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QMGZOIPPUJBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-16-5-6-17(2)21(12-16)31-20-9-7-18(8-10-20)25-22(28)14-30-23-26-24-15-27(23)13-19-4-3-11-29-19/h3-12,15H,13-14H2,1-2H3,(H,25,28).

What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24587228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).