4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C17H17N3O2S — CID 764365

IUPAC4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-4-3-5-15(10-12)22-11-16-18-19-17(23)20(16)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyHDOHNPZUXROXCK-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.83
Rot. Bonds5

About 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 764365) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID764365
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-4-3-5-15(10-12)22-11-16-18-19-17(23)20(16)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyHDOHNPZUXROXCK-UHFFFAOYSA-N
XLogP3.83
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 764365) is 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(COc3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HDOHNPZUXROXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-4-3-5-15(10-12)22-11-16-18-19-17(23)20(16)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).