1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

C17H20N6O2 — CID 50948448

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(C)c1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H20N6O2/c1-12(2)17-20-16(5-6-22-11-18-10-19-22)23(21-17)13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-12H,5-8H2,1-2H3
InChIKeyAEGFOQNSIWNLIG-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.00
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 50948448) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID50948448
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(C)c1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H20N6O2/c1-12(2)17-20-16(5-6-22-11-18-10-19-22)23(21-17)13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-12H,5-8H2,1-2H3
InChIKeyAEGFOQNSIWNLIG-UHFFFAOYSA-N
XLogP2.00
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (CID 50948448) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is CC(C)c1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is AEGFOQNSIWNLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12(2)17-20-16(5-6-22-11-18-10-19-22)23(21-17)13-3-4-14-15(9-13)25-8-7-24-14/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 340.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 50948448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).