3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole

C12H21N3O2 — CID 176773967

IUPAC3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(C2COCCO2)nn1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)12-13-11(14-15(12)9(3)4)10-7-16-5-6-17-10/h8-10H,5-7H2,1-4H3
InChIKeyKOMIUFZODSRHQM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.07
Rot. Bonds3

About 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole

3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 176773967) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID176773967
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(C2COCCO2)nn1C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)12-13-11(14-15(12)9(3)4)10-7-16-5-6-17-10/h8-10H,5-7H2,1-4H3
InChIKeyKOMIUFZODSRHQM-UHFFFAOYSA-N
XLogP2.07
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole (CID 176773967) is 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nc(C2COCCO2)nn1C(C)C.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is KOMIUFZODSRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)12-13-11(14-15(12)9(3)4)10-7-16-5-6-17-10/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 239.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 176773967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).