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

C15H11N3O2S — CID 2423962

IUPAC3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C15H11N3O2S/c21-15-17-16-14(18(15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,17,21)
InChIKeyJNBWDMDSUVQYLP-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.33
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2423962) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2423962
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C15H11N3O2S/c21-15-17-16-14(18(15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,17,21)
InChIKeyJNBWDMDSUVQYLP-UHFFFAOYSA-N
XLogP3.33
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.33
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-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2423962) is 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JNBWDMDSUVQYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c21-15-17-16-14(18(15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,17,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.34 g/mol, XLogP of 3.33, 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2423962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).