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

C22H28N4O2S — CID 136503229

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)CC
InChIInChI=1S/C22H28N4O2S/c1-6-14-8-9-15(10-18(14)25(5)7-2)26-21(23-24-22(26)29)17-11-16(13(3)4)19(27)12-20(17)28/h8-13,27-28H,6-7H2,1-5H3,(H,24,29)
InChIKeyZJVWPYUHAVLQMD-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.15
Rot. Bonds6

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 136503229) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID136503229
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)CC
InChIInChI=1S/C22H28N4O2S/c1-6-14-8-9-15(10-18(14)25(5)7-2)26-21(23-24-22(26)29)17-11-16(13(3)4)19(27)12-20(17)28/h8-13,27-28H,6-7H2,1-5H3,(H,24,29)
InChIKeyZJVWPYUHAVLQMD-UHFFFAOYSA-N
XLogP5.15
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(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-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione (CID 136503229) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(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-[ethyl(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-[ethyl(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)CC.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZJVWPYUHAVLQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-14-8-9-15(10-18(14)25(5)7-2)26-21(23-24-22(26)29)17-11-16(13(3)4)19(27)12-20(17)28/h8-13,27-28H,6-7H2,1-5H3,(H,24,29).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 412.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136503229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).