1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole

C18H23N3O3 — CID 50968304

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C2CCOC2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O3/c1-12(2)9-17-19-18(13-5-6-22-11-13)21(20-17)14-3-4-15-16(10-14)24-8-7-23-15/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyZPLPGNLAIPPWGF-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.74
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 50968304) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID50968304
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C2CCOC2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O3/c1-12(2)9-17-19-18(13-5-6-22-11-13)21(20-17)14-3-4-15-16(10-14)24-8-7-23-15/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyZPLPGNLAIPPWGF-UHFFFAOYSA-N
XLogP2.74
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50979759
2-methyl-6-[5-[(3R)-oxolan-3-yl]-3-propan-2-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 95128563
1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 95119618
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279
1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
CID 97272412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
CID 72875110
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
CID 131908242
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155502651
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
CID 42647847
6-[2-(2,3-dihydro-1-benzofuran-5-yl)-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-2H-cinnolin-3-one
CID 167790472

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole (CID 50968304) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole is CC(C)Cc1nc(C2CCOC2)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is ZPLPGNLAIPPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)9-17-19-18(13-5-6-22-11-13)21(20-17)14-3-4-15-16(10-14)24-8-7-23-15/h3-4,10,12-13H,5-9,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 329.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 50968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).