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

C14H11N5O2S — CID 935280

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11N5O2S/c22-14-18-17-13(10-8-15-3-4-16-10)19(14)9-1-2-11-12(7-9)21-6-5-20-11/h1-4,7-8H,5-6H2,(H,18,22)
InChIKeyNEFZOBKSKIBRRS-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.16
Rot. Bonds2

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 935280) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID935280
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11N5O2S/c22-14-18-17-13(10-8-15-3-4-16-10)19(14)9-1-2-11-12(7-9)21-6-5-20-11/h1-4,7-8H,5-6H2,(H,18,22)
InChIKeyNEFZOBKSKIBRRS-UHFFFAOYSA-N
XLogP2.16
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 935280) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cnccn2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEFZOBKSKIBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c22-14-18-17-13(10-8-15-3-4-16-10)19(14)9-1-2-11-12(7-9)21-6-5-20-11/h1-4,7-8H,5-6H2,(H,18,22).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 935280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).