7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H17N5O2 — CID 116636896

IUPAC7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCCCC3CO)ncn12
InChIInChI=1S/C12H17N5O2/c18-7-9-4-2-1-3-5-16(9)10-6-11-14-15-12(19)17(11)8-13-10/h6,8-9,18H,1-5,7H2,(H,15,19)
InChIKeyIQOAWACRWSHZIL-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.16
Rot. Bonds2

About 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 116636896) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID116636896
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCCCC3CO)ncn12
InChIInChI=1S/C12H17N5O2/c18-7-9-4-2-1-3-5-16(9)10-6-11-14-15-12(19)17(11)8-13-10/h6,8-9,18H,1-5,7H2,(H,15,19)
InChIKeyIQOAWACRWSHZIL-UHFFFAOYSA-N
XLogP0.16
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80676570
7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 81097351
1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
CID 66282160
6-[2-(2-hydroxyethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282272
7-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283125
[1-(6-ethylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116636939
7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 102960804
[1-(2-chloro-6-methylpyrimidin-4-yl)azepan-2-yl]methanol
CID 116635708
1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95764100
[(2S)-1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methanol
CID 94405708
7-[2-(aminomethyl)morpholin-4-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282684
[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
CID 102824406

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 116636896) is 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCCCCC3CO)ncn12.
What is the InChIKey of 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IQOAWACRWSHZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-7-9-4-2-1-3-5-16(9)10-6-11-14-15-12(19)17(11)8-13-10/h6,8-9,18H,1-5,7H2,(H,15,19).
What are the key properties of 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 116636896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).