1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole

C17H21N3O3 — CID 131915868

IUPAC1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C2(C)COC2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N3O3/c1-11(2)6-15-18-16(17(3)8-21-9-17)20(19-15)12-4-5-13-14(7-12)23-10-22-13/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyIGDRZAGUGIRZGY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole (PubChem CID 131915868) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole
PubChem CID131915868
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C2(C)COC2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H21N3O3/c1-11(2)6-15-18-16(17(3)8-21-9-17)20(19-15)12-4-5-13-14(7-12)23-10-22-13/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyIGDRZAGUGIRZGY-UHFFFAOYSA-N
XLogP2.48
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole (CID 131915868) is 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole is CC(C)Cc1nc(C2(C)COC2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is IGDRZAGUGIRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)6-15-18-16(17(3)8-21-9-17)20(19-15)12-4-5-13-14(7-12)23-10-22-13/h4-5,7,11H,6,8-10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 315.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(3-methyloxetan-3-yl)-3-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 131915868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).