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

C21H19N3OS — CID 136603588

IUPAC3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(C)cc1O
InChIInChI=1S/C21H19N3OS/c1-3-14-12-17(13(2)11-19(14)25)20-22-23-21(26)24(20)18-10-6-8-15-7-4-5-9-16(15)18/h4-12,25H,3H2,1-2H3,(H,23,26)
InChIKeyIVXDBQMHUHVXIR-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.33
Rot. Bonds3

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

3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136603588) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID136603588
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(C)cc1O
InChIInChI=1S/C21H19N3OS/c1-3-14-12-17(13(2)11-19(14)25)20-22-23-21(26)24(20)18-10-6-8-15-7-4-5-9-16(15)18/h4-12,25H,3H2,1-2H3,(H,23,26)
InChIKeyIVXDBQMHUHVXIR-UHFFFAOYSA-N
XLogP5.33
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
CID 137155846
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 143627674
1-ethyl-3-hydroxy-5-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 68587488
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135520302
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(7-methoxy-2-methyl-1-benzofuran-4-yl)-1H-1,2,4-triazole-5-thione
CID 135491749

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 136603588) is 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(C)cc1O.
What is the InChIKey of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IVXDBQMHUHVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-14-12-17(13(2)11-19(14)25)20-22-23-21(26)24(20)18-10-6-8-15-7-4-5-9-16(15)18/h4-12,25H,3H2,1-2H3,(H,23,26).
What are the key properties of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 361.47 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136603588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).