2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C11H21N3O3 — CID 176773919

IUPAC2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(CO)CO)c(=O)n1C(C)C
InChIInChI=1S/C11H21N3O3/c1-7(2)10-12-14(9(5-15)6-16)11(17)13(10)8(3)4/h7-9,15-16H,5-6H2,1-4H3
InChIKeyWBXXFGFYIKYGIR-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.27
Rot. Bonds5

About 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773919) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773919
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(CO)CO)c(=O)n1C(C)C
InChIInChI=1S/C11H21N3O3/c1-7(2)10-12-14(9(5-15)6-16)11(17)13(10)8(3)4/h7-9,15-16H,5-6H2,1-4H3
InChIKeyWBXXFGFYIKYGIR-UHFFFAOYSA-N
XLogP0.27
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773919) is 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C(CO)CO)c(=O)n1C(C)C.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is WBXXFGFYIKYGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-7(2)10-12-14(9(5-15)6-16)11(17)13(10)8(3)4/h7-9,15-16H,5-6H2,1-4H3.
What are the key properties of 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 243.31 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).