N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide

C21H27N7 — CID 111421413

IUPACN'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H27N7/c1-17-6-5-7-18(16-17)26-12-14-27(15-13-26)21(22-2)23-10-9-20-25-24-19-8-3-4-11-28(19)20/h3-8,11,16H,9-10,12-15H2,1-2H3,(H,22,23)
InChIKeyQMXSADCPZJYFFY-UHFFFAOYSA-N
MW377.50 g/mol
LogP1.98
Rot. Bonds4

About N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide

N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111421413) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111421413
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC NameN'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H27N7/c1-17-6-5-7-18(16-17)26-12-14-27(15-13-26)21(22-2)23-10-9-20-25-24-19-8-3-4-11-28(19)20/h3-8,11,16H,9-10,12-15H2,1-2H3,(H,22,23)
InChIKeyQMXSADCPZJYFFY-UHFFFAOYSA-N
XLogP1.98
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 51.98
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

N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233986
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111165501
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
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
1-[1-(3-fluorophenyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992629
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-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-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111520969
2,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 24535728
4-acetyl-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119115966

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide (CID 111421413) is N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is C/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is QMXSADCPZJYFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-17-6-5-7-18(16-17)26-12-14-27(15-13-26)21(22-2)23-10-9-20-25-24-19-8-3-4-11-28(19)20/h3-8,11,16H,9-10,12-15H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 377.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111421413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).