2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C21H15N3O4S — CID 78833790

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C21H15N3O4S/c25-21(28-15-8-9-16-17(13-15)27-11-10-26-16)19-22-20(18-7-4-12-29-18)24(23-19)14-5-2-1-3-6-14/h1-9,12-13H,10-11H2
InChIKeyQATIBKINEFLQEO-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.99
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 78833790) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID78833790
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C21H15N3O4S/c25-21(28-15-8-9-16-17(13-15)27-11-10-26-16)19-22-20(18-7-4-12-29-18)24(23-19)14-5-2-1-3-6-14/h1-9,12-13H,10-11H2
InChIKeyQATIBKINEFLQEO-UHFFFAOYSA-N
XLogP3.99
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 78833790) is 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is O=C(Oc1ccc2c(c1)OCCO2)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is QATIBKINEFLQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-21(28-15-8-9-16-17(13-15)27-11-10-26-16)19-22-20(18-7-4-12-29-18)24(23-19)14-5-2-1-3-6-14/h1-9,12-13H,10-11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78833790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).