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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Related Compounds

CID 2264012
CID 2264012
CID 864839
CID 864839
CID 720920
CID 720920
CID 831581
CID 831581
CID 978233
CID 978233
CID 865762
CID 865762
CID 801449
CID 801449
CID 764333
CID 764333
CID 767150
CID 767150
CID 676205
CID 676205
CID 764335
CID 764335
CID 769933
CID 769933

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).