4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide

C16H22N6 — CID 120602708

IUPAC4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/Cc2ncnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6/c1-13-7-9-21(10-8-13)16(17)18-11-15-19-12-20-22(15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H2,17,18)
InChIKeyWCIQDAZCGWEPIN-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.81
Rot. Bonds3

About 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide

4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide (PubChem CID 120602708) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
PubChem CID120602708
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/Cc2ncnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6/c1-13-7-9-21(10-8-13)16(17)18-11-15-19-12-20-22(15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H2,17,18)
InChIKeyWCIQDAZCGWEPIN-UHFFFAOYSA-N
XLogP1.81
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120602923
4-methyl-N'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110026747
N'-[[2-(hydroxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920840
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110919433
4-methyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 110920726
4-methyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 110919195
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111466070
4-methyl-N'-[(1-methylpyrrol-2-yl)methyl]piperidine-1-carboximidamide
CID 119146676
4-methyl-N'-(1,2-oxazol-3-ylmethyl)piperidine-1-carboximidamide
CID 111601356
4-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 110919520
4-methyl-N'-[2-(N-methylanilino)ethyl]piperidine-1-carboximidamide
CID 110919342
4-methyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 110921127

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide (CID 120602708) is 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide is CC1CCN(/C(N)=N/Cc2ncnn2-c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is WCIQDAZCGWEPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-13-7-9-21(10-8-13)16(17)18-11-15-19-12-20-22(15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H2,17,18).
What are the key properties of 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide?
4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 298.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 120602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).