7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H19N5O2 — CID 66282351

IUPAC7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNC1(COc2cc3n[nH]c(=O)n3cn2)CCCCCC1
InChIInChI=1S/C13H19N5O2/c14-13(5-3-1-2-4-6-13)8-20-11-7-10-16-17-12(19)18(10)9-15-11/h7,9H,1-6,8,14H2,(H,17,19)
InChIKeyGMHMHBBZOWZASK-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.85
Rot. Bonds3

About 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282351) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282351
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNC1(COc2cc3n[nH]c(=O)n3cn2)CCCCCC1
InChIInChI=1S/C13H19N5O2/c14-13(5-3-1-2-4-6-13)8-20-11-7-10-16-17-12(19)18(10)9-15-11/h7,9H,1-6,8,14H2,(H,17,19)
InChIKeyGMHMHBBZOWZASK-UHFFFAOYSA-N
XLogP0.85
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282351) is 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is NC1(COc2cc3n[nH]c(=O)n3cn2)CCCCCC1.
What is the InChIKey of 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GMHMHBBZOWZASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-13(5-3-1-2-4-6-13)8-20-11-7-10-16-17-12(19)18(10)9-15-11/h7,9H,1-6,8,14H2,(H,17,19).
What are the key properties of 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 277.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-aminocycloheptyl)methoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).