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

C20H24N8 — CID 111221013

IUPACN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24N8/c1-21-20(27-13-11-26(12-14-27)18-9-5-6-10-22-18)23-15-19-25-24-16-28(19)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,21,23)
InChIKeyPSIVTGMQMVOWLY-UHFFFAOYSA-N
MW376.47 g/mol
LogP1.56
Rot. Bonds4

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

N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221013) has the molecular formula C20H24N8 and a molecular weight of 376.47 g/mol. Its IUPAC name is N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221013
Molecular FormulaC20H24N8
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC NameN'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24N8/c1-21-20(27-13-11-26(12-14-27)18-9-5-6-10-22-18)23-15-19-25-24-16-28(19)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,21,23)
InChIKeyPSIVTGMQMVOWLY-UHFFFAOYSA-N
XLogP1.56
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221044
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111512744
N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
CID 111220055
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254453
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984621
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221013) is N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1nncn1-c1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is PSIVTGMQMVOWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8/c1-21-20(27-13-11-26(12-14-27)18-9-5-6-10-22-18)23-15-19-25-24-16-28(19)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,21,23).
What are the key properties of N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 376.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).