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

C23H18N6O2S — CID 4886931

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32)
InChIKeyFALMRISDPCTNLZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.16
Rot. Bonds4

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4886931) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4886931
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32)
InChIKeyFALMRISDPCTNLZ-UHFFFAOYSA-N
XLogP4.16
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 4886931) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FALMRISDPCTNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 442.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4886931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).