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

C17H17N3O2S — CID 764346

IUPAC3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-11-6-4-5-7-13(11)20-16(18-19-17(20)23)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H,19,23)
InChIKeyGJKPGICTEDMOID-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.92
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764346) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID764346
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-11-6-4-5-7-13(11)20-16(18-19-17(20)23)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H,19,23)
InChIKeyGJKPGICTEDMOID-UHFFFAOYSA-N
XLogP3.92
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 764346) is 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GJKPGICTEDMOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-6-4-5-7-13(11)20-16(18-19-17(20)23)12-8-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H,19,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).