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

C18H22N6O2 — CID 50971776

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(C)Cc1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N6O2/c1-13(2)9-17-21-18(5-6-23-12-19-11-20-23)24(22-17)14-3-4-15-16(10-14)26-8-7-25-15/h3-4,10-13H,5-9H2,1-2H3
InChIKeyWTIIKCXLFXYZSQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.07
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 50971776) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-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-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID50971776
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(C)Cc1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N6O2/c1-13(2)9-17-21-18(5-6-23-12-19-11-20-23)24(22-17)14-3-4-15-16(10-14)26-8-7-25-15/h3-4,10-13H,5-9H2,1-2H3
InChIKeyWTIIKCXLFXYZSQ-UHFFFAOYSA-N
XLogP2.07
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.07
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-(2-methylpropyl)-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-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (CID 50971776) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is CC(C)Cc1nc(CCn2cncn2)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is WTIIKCXLFXYZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13(2)9-17-21-18(5-6-23-12-19-11-20-23)24(22-17)14-3-4-15-16(10-14)26-8-7-25-15/h3-4,10-13H,5-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 354.41 g/mol, XLogP of 2.07, 6 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-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 50971776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).