5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H16N4O — CID 94076830

IUPAC5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)c1cc2n[nH]c(=O)n2c(C(C)C)n1
InChIInChI=1S/C11H16N4O/c1-6(2)8-5-9-13-14-11(16)15(9)10(12-8)7(3)4/h5-7H,1-4H3,(H,14,16)
InChIKeyXKTQTXMODQKFLL-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.66
Rot. Bonds2

About 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94076830) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94076830
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)c1cc2n[nH]c(=O)n2c(C(C)C)n1
InChIInChI=1S/C11H16N4O/c1-6(2)8-5-9-13-14-11(16)15(9)10(12-8)7(3)4/h5-7H,1-4H3,(H,14,16)
InChIKeyXKTQTXMODQKFLL-UHFFFAOYSA-N
XLogP1.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94076830) is 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(C)c1cc2n[nH]c(=O)n2c(C(C)C)n1.
What is the InChIKey of 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XKTQTXMODQKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-6(2)8-5-9-13-14-11(16)15(9)10(12-8)7(3)4/h5-7H,1-4H3,(H,14,16).
What are the key properties of 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 220.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(propan-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94076830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).