4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C15H22IN7O — CID 119115966

IUPAC4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H21N7O.HI/c1-12(23)20-7-9-21(10-8-20)15(16-2)17-11-14-19-18-13-5-3-4-6-22(13)14;/h3-6H,7-11H2,1-2H3,(H,16,17);1H
InChIKeyJJVHEAANAIEPFS-UHFFFAOYSA-N
MW443.29 g/mol
LogP0.59
Rot. Bonds2

About 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119115966) has the molecular formula C15H22IN7O and a molecular weight of 443.29 g/mol. Its IUPAC name is 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119115966
Molecular FormulaC15H22IN7O
Molecular Weight443.29 g/mol
Exact Mass443.09
IUPAC Name4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C15H21N7O.HI/c1-12(23)20-7-9-21(10-8-20)15(16-2)17-11-14-19-18-13-5-3-4-6-22(13)14;/h3-6H,7-11H2,1-2H3,(H,16,17);1H
InChIKeyJJVHEAANAIEPFS-UHFFFAOYSA-N
XLogP0.59
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 50.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733022
N'-methyl-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111723451
3-(methoxymethyl)-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736285
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
4-(2-methylpropyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 51083679
N'-methyl-4-(oxan-2-ylmethoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109448348
N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367706
N'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419677
N'-methyl-2-(2-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboximidamide
CID 109480955
3-[(4-fluorophenyl)methyl]-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143644
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015097

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 119115966) is 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2ccccn12)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JJVHEAANAIEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O.HI/c1-12(23)20-7-9-21(10-8-20)15(16-2)17-11-14-19-18-13-5-3-4-6-22(13)14;/h3-6H,7-11H2,1-2H3,(H,16,17);1H.
What are the key properties of 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 443.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119115966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).