5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione

C13H17N3O2S — CID 104601830

IUPAC5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-c2nc(=S)n(C)[nH]2)cc1OCC
InChIInChI=1S/C13H17N3O2S/c1-4-17-10-7-6-9(8-11(10)18-5-2)12-14-13(19)16(3)15-12/h6-8H,4-5H2,1-3H3,(H,14,15,19)
InChIKeyBXHKNVNLFLHDDS-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.94
Rot. Bonds5

About 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601830) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601830
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-c2nc(=S)n(C)[nH]2)cc1OCC
InChIInChI=1S/C13H17N3O2S/c1-4-17-10-7-6-9(8-11(10)18-5-2)12-14-13(19)16(3)15-12/h6-8H,4-5H2,1-3H3,(H,14,15,19)
InChIKeyBXHKNVNLFLHDDS-UHFFFAOYSA-N
XLogP2.94
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.94
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 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601830) is 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is CCOc1ccc(-c2nc(=S)n(C)[nH]2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BXHKNVNLFLHDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-17-10-7-6-9(8-11(10)18-5-2)12-14-13(19)16(3)15-12/h6-8H,4-5H2,1-3H3,(H,14,15,19).
What are the key properties of 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 279.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).