3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3O2S — CID 865762

IUPAC3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-3-5-13(6-4-12)20-16(18-19-17(20)23)11-22-15-9-7-14(21-2)8-10-15/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyGEGCDORLSBRJGG-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.83
Rot. Bonds5

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

3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 865762) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID865762
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-12-3-5-13(6-4-12)20-16(18-19-17(20)23)11-22-15-9-7-14(21-2)8-10-15/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyGEGCDORLSBRJGG-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

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
2,4-Dihydro-4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 764365
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 978233
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methoxyphenoxy)methyl)-4-phenyl-
CID 801449
4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2346399
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 767150
5-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 764335

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 865762) is 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OCc2n[nH]c(=S)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GEGCDORLSBRJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-3-5-13(6-4-12)20-16(18-19-17(20)23)11-22-15-9-7-14(21-2)8-10-15/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-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 3-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).