1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine

C12H17N5 — CID 79846479

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
SMILESCc1cc(C)n2c(CC3(N)CCC3)nnc2n1
InChIInChI=1S/C12H17N5/c1-8-6-9(2)17-10(15-16-11(17)14-8)7-12(13)4-3-5-12/h6H,3-5,7,13H2,1-2H3
InChIKeyXPXGIGDKTKLWOG-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.17
Rot. Bonds2

About 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine

1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine (PubChem CID 79846479) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
PubChem CID79846479
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
SMILESCc1cc(C)n2c(CC3(N)CCC3)nnc2n1
InChIInChI=1S/C12H17N5/c1-8-6-9(2)17-10(15-16-11(17)14-8)7-12(13)4-3-5-12/h6H,3-5,7,13H2,1-2H3
InChIKeyXPXGIGDKTKLWOG-UHFFFAOYSA-N
XLogP1.17
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine (CID 79846479) is 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine is Cc1cc(C)n2c(CC3(N)CCC3)nnc2n1.
What is the InChIKey of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is XPXGIGDKTKLWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-8-6-9(2)17-10(15-16-11(17)14-8)7-12(13)4-3-5-12/h6H,3-5,7,13H2,1-2H3.
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine?
1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 79846479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).