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

C15H13N3O2S — CID 946103

IUPAC3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)18-14(16-17-15(18)21)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyIWKGSTYKABQEJU-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.32
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 946103) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID946103
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)18-14(16-17-15(18)21)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyIWKGSTYKABQEJU-UHFFFAOYSA-N
XLogP3.32
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.32
H-Bond Donors ≤ 53
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 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 946103) is 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IWKGSTYKABQEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)18-14(16-17-15(18)21)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,17,21).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 299.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 946103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).