4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

C24H16N4O2S — CID 5239091

IUPAC4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc2c(cc1-n1c(-c3ccc4ccccc4n3)n[nH]c1=S)oc1ccccc12
InChIInChI=1S/C24H16N4O2S/c1-29-22-12-16-15-7-3-5-9-20(15)30-21(16)13-19(22)28-23(26-27-24(28)31)18-11-10-14-6-2-4-8-17(14)25-18/h2-13H,1H3,(H,27,31)
InChIKeyAIKYZTAPGWXJCQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP6.05
Rot. Bonds3

About 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5239091) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID5239091
Molecular FormulaC24H16N4O2S
Molecular Weight424.49 g/mol
Exact Mass424.10
IUPAC Name4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc2c(cc1-n1c(-c3ccc4ccccc4n3)n[nH]c1=S)oc1ccccc12
InChIInChI=1S/C24H16N4O2S/c1-29-22-12-16-15-7-3-5-9-20(15)30-21(16)13-19(22)28-23(26-27-24(28)31)18-11-10-14-6-2-4-8-17(14)25-18/h2-13H,1H3,(H,27,31)
InChIKeyAIKYZTAPGWXJCQ-UHFFFAOYSA-N
XLogP6.05
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.05
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-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 5239091) is 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is COc1cc2c(cc1-n1c(-c3ccc4ccccc4n3)n[nH]c1=S)oc1ccccc12.
What is the InChIKey of 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AIKYZTAPGWXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O2S/c1-29-22-12-16-15-7-3-5-9-20(15)30-21(16)13-19(22)28-23(26-27-24(28)31)18-11-10-14-6-2-4-8-17(14)25-18/h2-13H,1H3,(H,27,31).
What are the key properties of 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 424.49 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxydibenzofuran-3-yl)-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).