3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione

C17H17N3O2S — CID 57363153

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CC2N=NC(=S)N2c2ccccc2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-8-12(10-15(14)22-2)11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10,16H,11H2,1-2H3
InChIKeyUFFMNYVNCQVCCT-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.83
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione

3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione (PubChem CID 57363153) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
PubChem CID57363153
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CC2N=NC(=S)N2c2ccccc2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-8-12(10-15(14)22-2)11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10,16H,11H2,1-2H3
InChIKeyUFFMNYVNCQVCCT-UHFFFAOYSA-N
XLogP3.83
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
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-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione (CID 57363153) is 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione is COc1ccc(CC2N=NC(=S)N2c2ccccc2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione?
The InChIKey is UFFMNYVNCQVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-9-8-12(10-15(14)22-2)11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10,16H,11H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione?
3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57363153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).