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

C8H15N3O — CID 58247782

IUPAC2,4-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)n1cnn(C(C)C)c1=O
InChIInChI=1S/C8H15N3O/c1-6(2)10-5-9-11(7(3)4)8(10)12/h5-7H,1-4H3
InChIKeyRONKOYKABKYHNN-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.21
Rot. Bonds2

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

2,4-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 58247782) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID58247782
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name2,4-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)n1cnn(C(C)C)c1=O
InChIInChI=1S/C8H15N3O/c1-6(2)10-5-9-11(7(3)4)8(10)12/h5-7H,1-4H3
InChIKeyRONKOYKABKYHNN-UHFFFAOYSA-N
XLogP1.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2,4-di(propan-2-yl)-1,2,4-triazol-3-one (CID 58247782) is 2,4-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)n1cnn(C(C)C)c1=O.
What is the InChIKey of 2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is RONKOYKABKYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(2)10-5-9-11(7(3)4)8(10)12/h5-7H,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
2,4-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 58247782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).