2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H17N5O — CID 114455461

IUPAC2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C3(N)CCCCC3)nc2n1
InChIInChI=1S/C12H17N5O/c1-8-7-9(18)17-11(14-8)15-10(16-17)12(13)5-3-2-4-6-12/h7H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyOFAOKHCALWAALF-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.84
Rot. Bonds1

About 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455461) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455461
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C3(N)CCCCC3)nc2n1
InChIInChI=1S/C12H17N5O/c1-8-7-9(18)17-11(14-8)15-10(16-17)12(13)5-3-2-4-6-12/h7H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyOFAOKHCALWAALF-UHFFFAOYSA-N
XLogP0.84
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455461) is 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(C3(N)CCCCC3)nc2n1.
What is the InChIKey of 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OFAOKHCALWAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-7-9(18)17-11(14-8)15-10(16-17)12(13)5-3-2-4-6-12/h7H,2-6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 247.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).