N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C25H25N5O2S — CID 55725443

About N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55725443) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 55725443
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)cc1
• InChI: InChI=1S/C25H25N5O2S/c1-16-5-9-20(10-6-16)24-28-29-25(33)30(24)15-22(31)26-13-19-8-11-23(27-14-19)32-21-12-17(2)4-7-18(21)3/h4-12,14H,13,15H2,1-3H3,(H,26,31)(H,29,33)
• InChIKey: MDJIBJZPCDTAFQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55725443) is N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(Oc3cc(C)ccc3C)nc2)cc1.

What is the InChIKey of N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is MDJIBJZPCDTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-5-9-20(10-6-16)24-28-29-25(33)30(24)15-22(31)26-13-19-8-11-23(27-14-19)32-21-12-17(2)4-7-18(21)3/h4-12,14H,13,15H2,1-3H3,(H,26,31)(H,29,33).

What are the key properties of N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55725443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).