1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one

C9H17N3O — CID 20641757

IUPAC1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(C)C1N=CNN(C(C)C)C1=O
InChIInChI=1S/C9H17N3O/c1-6(2)8-9(13)12(7(3)4)11-5-10-8/h5-8H,1-4H3,(H,10,11)
InChIKeyHVLMXEACYSMZSA-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds2

About 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one

1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 20641757) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID20641757
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one
SMILESCC(C)C1N=CNN(C(C)C)C1=O
InChIInChI=1S/C9H17N3O/c1-6(2)8-9(13)12(7(3)4)11-5-10-8/h5-8H,1-4H3,(H,10,11)
InChIKeyHVLMXEACYSMZSA-UHFFFAOYSA-N
XLogP0.79
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one (CID 20641757) is 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one is CC(C)C1N=CNN(C(C)C)C1=O.
What is the InChIKey of 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is HVLMXEACYSMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)8-9(13)12(7(3)4)11-5-10-8/h5-8H,1-4H3,(H,10,11).
What are the key properties of 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one?
1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 183.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(propan-2-yl)-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 20641757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).