3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide

C15H22N6O — CID 111736285

IUPAC3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2ccccn12)N1CCC(COC)C1
InChIInChI=1S/C15H22N6O/c1-16-15(20-8-6-12(10-20)11-22-2)17-9-14-19-18-13-5-3-4-7-21(13)14/h3-5,7,12H,6,8-11H2,1-2H3,(H,16,17)
InChIKeyZUAKHPPPJPTCBF-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.77
Rot. Bonds4

About 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide

3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111736285) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111736285
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2ccccn12)N1CCC(COC)C1
InChIInChI=1S/C15H22N6O/c1-16-15(20-8-6-12(10-20)11-22-2)17-9-14-19-18-13-5-3-4-7-21(13)14/h3-5,7,12H,6,8-11H2,1-2H3,(H,16,17)
InChIKeyZUAKHPPPJPTCBF-UHFFFAOYSA-N
XLogP0.77
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
N'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814
3-[(4-fluorophenyl)methyl]-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143644
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119115966
3-(methoxymethyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119143572
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
N'-methyl-2-(2-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboximidamide
CID 109480955
N'-methyl-4-(oxan-2-ylmethoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109448348
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111789011
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide (CID 111736285) is 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1nnc2ccccn12)N1CCC(COC)C1.
What is the InChIKey of 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is ZUAKHPPPJPTCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-16-15(20-8-6-12(10-20)11-22-2)17-9-14-19-18-13-5-3-4-7-21(13)14/h3-5,7,12H,6,8-11H2,1-2H3,(H,16,17).
What are the key properties of 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 302.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111736285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).