4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C19H22N4OS — CID 136503231

IUPAC4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1C
InChIInChI=1S/C19H22N4OS/c1-5-13-10-16(17(24)9-12(13)2)18-20-21-19(25)23(18)15-8-6-7-14(11-15)22(3)4/h6-11,24H,5H2,1-4H3,(H,21,25)
InChIKeyYEHGAXBWIOANPZ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136503231) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136503231
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1C
InChIInChI=1S/C19H22N4OS/c1-5-13-10-16(17(24)9-12(13)2)18-20-21-19(25)23(18)15-8-6-7-14(11-15)22(3)4/h6-11,24H,5H2,1-4H3,(H,21,25)
InChIKeyYEHGAXBWIOANPZ-UHFFFAOYSA-N
XLogP4.24
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 136503231) is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1C.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YEHGAXBWIOANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-5-13-10-16(17(24)9-12(13)2)18-20-21-19(25)23(18)15-8-6-7-14(11-15)22(3)4/h6-11,24H,5H2,1-4H3,(H,21,25).
What are the key properties of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136503231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).