7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H19N5O — CID 66276434

IUPAC7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCNC(C)C(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O/c1-5-13-8(3)7(2)10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18)
InChIKeyFUEDTVAWVZVVPX-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.83
Rot. Bonds4

About 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66276434) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66276434
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCNC(C)C(C)c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C12H19N5O/c1-5-13-8(3)7(2)10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18)
InChIKeyFUEDTVAWVZVVPX-UHFFFAOYSA-N
XLogP0.83
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66276434) is 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCNC(C)C(C)c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FUEDTVAWVZVVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-5-13-8(3)7(2)10-6-11-15-16-12(18)17(11)9(4)14-10/h6-8,13H,5H2,1-4H3,(H,16,18).
What are the key properties of 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 249.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(ethylamino)butan-2-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66276434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).