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

C15H13N3OS — CID 660816

IUPAC3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
InChIKeyQFYMYTCWMJUZSY-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.61
Rot. Bonds3

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

3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 660816) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID660816
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
InChIKeyQFYMYTCWMJUZSY-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 660816) is 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QFYMYTCWMJUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20).
What are the key properties of 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-methoxyphenyl)-4-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 3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).