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

C16H23FIN7 — CID 111065961

IUPACN'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCn1cnnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H22FN7.HI/c1-2-22-12-20-21-15(22)11-19-16(18)24-9-7-23(8-10-24)14-5-3-13(17)4-6-14;/h3-6,12H,2,7-11H2,1H3,(H2,18,19);1H
InChIKeyMKAOLSNIQLFIOO-UHFFFAOYSA-N
MW459.31 g/mol
LogP1.69
Rot. Bonds4

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

N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111065961) has the molecular formula C16H23FIN7 and a molecular weight of 459.31 g/mol. Its IUPAC name is N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111065961
Molecular FormulaC16H23FIN7
Molecular Weight459.31 g/mol
Exact Mass459.10
IUPAC NameN'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCn1cnnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C16H22FN7.HI/c1-2-22-12-20-21-15(22)11-19-16(18)24-9-7-23(8-10-24)14-5-3-13(17)4-6-14;/h3-6,12H,2,7-11H2,1H3,(H2,18,19);1H
InChIKeyMKAOLSNIQLFIOO-UHFFFAOYSA-N
XLogP1.69
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 51.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602
4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111073884
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120524
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120973301

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111065961) is N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCn1cnnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MKAOLSNIQLFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN7.HI/c1-2-22-12-20-21-15(22)11-19-16(18)24-9-7-23(8-10-24)14-5-3-13(17)4-6-14;/h3-6,12H,2,7-11H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 459.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111065961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).