5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C12H9N5O3 — CID 62946123

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(-c3ccc4c(c3)OCCO4)n2)n1
InChIInChI=1S/C12H9N5O3/c1-2-8-9(19-4-3-18-8)5-7(1)12-15-11(17-20-12)10-13-6-14-16-10/h1-2,5-6H,3-4H2,(H,13,14,16)
InChIKeyNIMFAFGGJJZROK-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.29
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62946123) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62946123
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(-c3ccc4c(c3)OCCO4)n2)n1
InChIInChI=1S/C12H9N5O3/c1-2-8-9(19-4-3-18-8)5-7(1)12-15-11(17-20-12)10-13-6-14-16-10/h1-2,5-6H,3-4H2,(H,13,14,16)
InChIKeyNIMFAFGGJJZROK-UHFFFAOYSA-N
XLogP1.29
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62946123) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is c1n[nH]c(-c2noc(-c3ccc4c(c3)OCCO4)n2)n1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is NIMFAFGGJJZROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-2-8-9(19-4-3-18-8)5-7(1)12-15-11(17-20-12)10-13-6-14-16-10/h1-2,5-6H,3-4H2,(H,13,14,16).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 271.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62946123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).