3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione

C22H28N4O3S — CID 136633279

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 136633279) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 136633279
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
• SMILES: CCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)CCO
• InChI: InChI=1S/C22H28N4O3S/c1-5-14-6-7-15(10-18(14)25(4)8-9-27)26-21(23-24-22(26)30)17-11-16(13(2)3)19(28)12-20(17)29/h6-7,10-13,27-29H,5,8-9H2,1-4H3,(H,24,30)
• InChIKey: OKBXKGYKMPWKDN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 97.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione (CID 136633279) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)CCO.

What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is OKBXKGYKMPWKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-14-6-7-15(10-18(14)25(4)8-9-27)26-21(23-24-22(26)30)17-11-16(13(2)3)19(28)12-20(17)29/h6-7,10-13,27-29H,5,8-9H2,1-4H3,(H,24,30).

What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 428.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136633279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).