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

C16H15N3OS — CID 831581

IUPAC4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-11-3-5-12(6-4-11)15-17-18-16(21)19(15)13-7-9-14(20-2)10-8-13/h3-10H,1-2H3,(H,18,21)
InChIKeyCCJUUPLSYPGETI-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.91
Rot. Bonds3

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

4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 831581) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID831581
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-11-3-5-12(6-4-11)15-17-18-16(21)19(15)13-7-9-14(20-2)10-8-13/h3-10H,1-2H3,(H,18,21)
InChIKeyCCJUUPLSYPGETI-UHFFFAOYSA-N
XLogP3.91
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 831581) is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CCJUUPLSYPGETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-3-5-12(6-4-11)15-17-18-16(21)19(15)13-7-9-14(20-2)10-8-13/h3-10H,1-2H3,(H,18,21).
What are the key properties of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 831581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).