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

C11H21N3O — CID 20577288

IUPAC2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C11H21N3O/c1-7(2)10-12-14(9(5)6)11(15)13(10)8(3)4/h7-9H,1-6H3
InChIKeyMHFIYIMUHCASSB-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.33
Rot. Bonds3

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

2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 20577288) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID20577288
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C11H21N3O/c1-7(2)10-12-14(9(5)6)11(15)13(10)8(3)4/h7-9H,1-6H3
InChIKeyMHFIYIMUHCASSB-UHFFFAOYSA-N
XLogP2.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one (CID 20577288) is 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C(C)C)c(=O)n1C(C)C.
What is the InChIKey of 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is MHFIYIMUHCASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-7(2)10-12-14(9(5)6)11(15)13(10)8(3)4/h7-9H,1-6H3.
What are the key properties of 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one?
2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 211.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tri(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20577288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).