3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3O3S — CID 136620876

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(C)c(O)c2)c(O)cc1O
InChIInChI=1S/C17H17N3O3S/c1-3-10-6-12(15(23)8-14(10)22)16-18-19-17(24)20(16)11-5-4-9(2)13(21)7-11/h4-8,21-23H,3H2,1-2H3,(H,19,24)
InChIKeyORVBNKFIQQEHEA-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.58
Rot. Bonds3

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136620876) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136620876
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(C)c(O)c2)c(O)cc1O
InChIInChI=1S/C17H17N3O3S/c1-3-10-6-12(15(23)8-14(10)22)16-18-19-17(24)20(16)11-5-4-9(2)13(21)7-11/h4-8,21-23H,3H2,1-2H3,(H,19,24)
InChIKeyORVBNKFIQQEHEA-UHFFFAOYSA-N
XLogP3.58
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.58
H-Bond Donors ≤ 54
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-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 136620876) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(C)c(O)c2)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ORVBNKFIQQEHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-10-6-12(15(23)8-14(10)22)16-18-19-17(24)20(16)11-5-4-9(2)13(21)7-11/h4-8,21-23H,3H2,1-2H3,(H,19,24).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136620876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).