4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H26ClFIN7 — CID 111361068

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C18H25ClFN7.HI/c1-13-23-24-17(25(13)3)11-22-18(21-2)27-9-7-26(8-10-27)12-14-15(19)5-4-6-16(14)20;/h4-6H,7-12H2,1-3H3,(H,21,22);1H
InChIKeyDGBBBGVLGNSZFY-UHFFFAOYSA-N
MW521.81 g/mol
LogP2.43
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111361068) has the molecular formula C18H26ClFIN7 and a molecular weight of 521.81 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111361068
Molecular FormulaC18H26ClFIN7
Molecular Weight521.81 g/mol
Exact Mass521.10
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C18H25ClFN7.HI/c1-13-23-24-17(25(13)3)11-22-18(21-2)27-9-7-26(8-10-27)12-14-15(19)5-4-6-16(14)20;/h4-6H,7-12H2,1-3H3,(H,21,22);1H
InChIKeyDGBBBGVLGNSZFY-UHFFFAOYSA-N
XLogP2.43
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.81
LogP ≤ 52.43
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'}

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
4-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111325594
N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111361054
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347571
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347515
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378669
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923673

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111361068) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is DGBBBGVLGNSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN7.HI/c1-13-23-24-17(25(13)3)11-22-18(21-2)27-9-7-26(8-10-27)12-14-15(19)5-4-6-16(14)20;/h4-6H,7-12H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.81 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111361068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).