5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C16H15N3OS — CID 91083984

IUPAC5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1cc(-c2nc(=S)[nH][nH]2)ccc1C
InChIInChI=1S/C16H15N3OS/c1-10-7-8-11(15-17-16(21)19-18-15)9-13(10)12-5-3-4-6-14(12)20-2/h3-9H,1-2H3,(H2,17,18,19,21)
InChIKeyQMOSXFJNBNUAMD-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.12
Rot. Bonds3

About 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 91083984) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID91083984
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-c1cc(-c2nc(=S)[nH][nH]2)ccc1C
InChIInChI=1S/C16H15N3OS/c1-10-7-8-11(15-17-16(21)19-18-15)9-13(10)12-5-3-4-6-14(12)20-2/h3-9H,1-2H3,(H2,17,18,19,21)
InChIKeyQMOSXFJNBNUAMD-UHFFFAOYSA-N
XLogP4.12
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 91083984) is 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccccc1-c1cc(-c2nc(=S)[nH][nH]2)ccc1C.
What is the InChIKey of 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QMOSXFJNBNUAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-7-8-11(15-17-16(21)19-18-15)9-13(10)12-5-3-4-6-14(12)20-2/h3-9H,1-2H3,(H2,17,18,19,21).
What are the key properties of 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 297.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 91083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).