4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 863515

IUPAC4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)18-14(16-17-15(18)20)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
InChIKeyQTSQIUPTVQTDLD-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds3

About 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 863515) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID863515
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)18-14(16-17-15(18)20)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
InChIKeyQTSQIUPTVQTDLD-UHFFFAOYSA-N
XLogP3.61
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
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-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2346399
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 863515) is 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QTSQIUPTVQTDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)18-14(16-17-15(18)20)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20).
What are the key properties of 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 863515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).