4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C15H12N4O2S — CID 3163673

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N4O2S/c22-15-18-17-14(10-2-1-5-16-9-10)19(15)11-3-4-12-13(8-11)21-7-6-20-12/h1-5,8-9H,6-7H2,(H,18,22)
InChIKeyXEZPAIUNLOFZKM-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.76
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3163673) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID3163673
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N4O2S/c22-15-18-17-14(10-2-1-5-16-9-10)19(15)11-3-4-12-13(8-11)21-7-6-20-12/h1-5,8-9H,6-7H2,(H,18,22)
InChIKeyXEZPAIUNLOFZKM-UHFFFAOYSA-N
XLogP2.76
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 3163673) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XEZPAIUNLOFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c22-15-18-17-14(10-2-1-5-16-9-10)19(15)11-3-4-12-13(8-11)21-7-6-20-12/h1-5,8-9H,6-7H2,(H,18,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3163673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).