N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

C17H24FN7 — CID 111148984

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H24FN7/c1-3-19-17(20-12-16-22-21-13-23(16)2)25-10-8-24(9-11-25)15-7-5-4-6-14(15)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyNEQOCRIJRBLVBT-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.24
Rot. Bonds4

About N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111148984) has the molecular formula C17H24FN7 and a molecular weight of 345.43 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111148984
Molecular FormulaC17H24FN7
Molecular Weight345.43 g/mol
Exact Mass345.21
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H24FN7/c1-3-19-17(20-12-16-22-21-13-23(16)2)25-10-8-24(9-11-25)15-7-5-4-6-14(15)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyNEQOCRIJRBLVBT-UHFFFAOYSA-N
XLogP1.24
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.24
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-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185812
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111242561
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450736
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111510907
N-ethyl-4-(2-fluorophenyl)-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111148403
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
N-ethyl-4-(2-fluorophenyl)-N'-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149241
N-ethyl-4-(2-fluorophenyl)-N'-(2-imidazol-1-ylethyl)piperazine-1-carboximidamide
CID 111148161
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148720

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111148984) is N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1nncn1C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is NEQOCRIJRBLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN7/c1-3-19-17(20-12-16-22-21-13-23(16)2)25-10-8-24(9-11-25)15-7-5-4-6-14(15)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 345.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).