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

C17H15N3O4S — CID 2028940

IUPAC4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15N3O4S/c1-21-12-5-10(6-13(8-12)22-2)16-18-19-17(25)20(16)11-3-4-14-15(7-11)24-9-23-14/h3-8H,9H2,1-2H3,(H,19,25)
InChIKeyBNXKFWYHLVUHFM-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.34
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2028940) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2028940
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H15N3O4S/c1-21-12-5-10(6-13(8-12)22-2)16-18-19-17(25)20(16)11-3-4-14-15(7-11)24-9-23-14/h3-8H,9H2,1-2H3,(H,19,25)
InChIKeyBNXKFWYHLVUHFM-UHFFFAOYSA-N
XLogP3.34
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 843793
4-(p-Tolyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1396566
5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 750833
4-phenyl-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 716384
4-[3-(trifluoromethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1519786
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1857531
4-(2-Trifluoromethyl-phenyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 1993631
3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2423962
4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 986196
4-(2,5-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1025203
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1835925

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2028940) is 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BNXKFWYHLVUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-21-12-5-10(6-13(8-12)22-2)16-18-19-17(25)20(16)11-3-4-14-15(7-11)24-9-23-14/h3-8H,9H2,1-2H3,(H,19,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2028940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).