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

C18H26FN7 — CID 111510877

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H26FN7/c1-3-17-23-22-14-26(17)9-8-21-18(20-2)25-12-10-24(11-13-25)16-7-5-4-6-15(16)19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyUXLFAAFEXGJUMH-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.38
Rot. Bonds5

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

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111510877) has the molecular formula C18H26FN7 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111510877
Molecular FormulaC18H26FN7
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H26FN7/c1-3-17-23-22-14-26(17)9-8-21-18(20-2)25-12-10-24(11-13-25)16-7-5-4-6-15(16)19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyUXLFAAFEXGJUMH-UHFFFAOYSA-N
XLogP1.38
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.38
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'}

Analyze N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111510907
4-(2,3-dimethylphenyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513105
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111512744
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111512515
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699895
2-ethyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109485640
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133585

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111510877) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is CCc1nncn1CCN/C(=N\C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is UXLFAAFEXGJUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN7/c1-3-17-23-22-14-26(17)9-8-21-18(20-2)25-12-10-24(11-13-25)16-7-5-4-6-15(16)19/h4-7,14H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 359.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111510877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).