4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H27FIN7O — CID 111148604

IUPAC4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H26FN7O.HI/c1-24-22(30-13-11-29(12-14-30)19-6-4-3-5-18(19)23)25-15-20-26-21(28-27-20)16-7-9-17(31-2)10-8-16;/h3-10H,11-15H2,1-2H3,(H,24,25)(H,26,27,28);1H
InChIKeyGIWMXNOJEUGWLC-UHFFFAOYSA-N
MW551.41 g/mol
LogP3.13
Rot. Bonds5

About 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111148604) has the molecular formula C22H27FIN7O and a molecular weight of 551.41 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111148604
Molecular FormulaC22H27FIN7O
Molecular Weight551.41 g/mol
Exact Mass551.13
IUPAC Name4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C22H26FN7O.HI/c1-24-22(30-13-11-29(12-14-30)19-6-4-3-5-18(19)23)25-15-20-26-21(28-27-20)16-7-9-17(31-2)10-8-16;/h3-10H,11-15H2,1-2H3,(H,24,25)(H,26,27,28);1H
InChIKeyGIWMXNOJEUGWLC-UHFFFAOYSA-N
XLogP3.13
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427085
methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254870
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526170
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143185
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742600
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727813
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111902372
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856685
4-(2-fluorophenyl)-N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148870
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111148604) is 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GIWMXNOJEUGWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O.HI/c1-24-22(30-13-11-29(12-14-30)19-6-4-3-5-18(19)23)25-15-20-26-21(28-27-20)16-7-9-17(31-2)10-8-16;/h3-10H,11-15H2,1-2H3,(H,24,25)(H,26,27,28);1H.
What are the key properties of 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 551.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).