N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide

C18H21N7 — CID 122099280

IUPACN-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide
SMILESc1ccc(N/C(=N\Cc2nc3ncccn3n2)N2CCCCC2)cc1
InChIInChI=1S/C18H21N7/c1-3-8-15(9-4-1)21-17(24-11-5-2-6-12-24)20-14-16-22-18-19-10-7-13-25(18)23-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,21)
InChIKeyUFUCMDRQGXEYEH-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.58
Rot. Bonds3

About N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide

N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide (PubChem CID 122099280) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide
PubChem CID122099280
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide
SMILESc1ccc(N/C(=N\Cc2nc3ncccn3n2)N2CCCCC2)cc1
InChIInChI=1S/C18H21N7/c1-3-8-15(9-4-1)21-17(24-11-5-2-6-12-24)20-14-16-22-18-19-10-7-13-25(18)23-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,21)
InChIKeyUFUCMDRQGXEYEH-UHFFFAOYSA-N
XLogP2.58
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide?
The IUPAC name of N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide (CID 122099280) is N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide?
The canonical SMILES for N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide is c1ccc(N/C(=N\Cc2nc3ncccn3n2)N2CCCCC2)cc1.
What is the InChIKey of N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide?
The InChIKey is UFUCMDRQGXEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-3-8-15(9-4-1)21-17(24-11-5-2-6-12-24)20-14-16-22-18-19-10-7-13-25(18)23-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,20,21).
What are the key properties of N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide?
N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide has a molecular weight of 335.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 122099280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).