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

C17H15N3O2S — CID 843793

IUPAC3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1
InChIInChI=1S/C17H15N3O2S/c1-10-3-4-11(2)13(7-10)20-16(18-19-17(20)23)12-5-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyUUUBHSDLUIDMLH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.94
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843793) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID843793
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1
InChIInChI=1S/C17H15N3O2S/c1-10-3-4-11(2)13(7-10)20-16(18-19-17(20)23)12-5-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyUUUBHSDLUIDMLH-UHFFFAOYSA-N
XLogP3.94
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.94
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 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 843793) is 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UUUBHSDLUIDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-3-4-11(2)13(7-10)20-16(18-19-17(20)23)12-5-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,19,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).