3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione

C21H26N4O2S — CID 135869633

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)C
InChIInChI=1S/C21H26N4O2S/c1-6-13-7-8-14(9-17(13)24(4)5)25-20(22-23-21(25)28)16-10-15(12(2)3)18(26)11-19(16)27/h7-12,26-27H,6H2,1-5H3,(H,23,28)
InChIKeyRBDJNBFFVHKLSA-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.76
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135869633) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID135869633
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)C
InChIInChI=1S/C21H26N4O2S/c1-6-13-7-8-14(9-17(13)24(4)5)25-20(22-23-21(25)28)16-10-15(12(2)3)18(26)11-19(16)27/h7-12,26-27H,6H2,1-5H3,(H,23,28)
InChIKeyRBDJNBFFVHKLSA-UHFFFAOYSA-N
XLogP4.76
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione (CID 135869633) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1N(C)C.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RBDJNBFFVHKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-6-13-7-8-14(9-17(13)24(4)5)25-20(22-23-21(25)28)16-10-15(12(2)3)18(26)11-19(16)27/h7-12,26-27H,6H2,1-5H3,(H,23,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.53 g/mol, XLogP of 4.76, 5 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-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135869633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).