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

C17H17N3O2S — CID 701679

IUPAC4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyIIDFAXMMSCHQJR-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.67
Rot. Bonds5

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

4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 701679) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID701679
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyIIDFAXMMSCHQJR-UHFFFAOYSA-N
XLogP3.67
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.67
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 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 701679) is 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC.
What is the InChIKey of 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IIDFAXMMSCHQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).