N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

C21H25F3IN7 — CID 111233986

IUPACN'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C21H24F3N7.HI/c1-25-20(26-9-8-19-28-27-18-7-2-3-10-31(18)19)30-13-11-29(12-14-30)17-6-4-5-16(15-17)21(22,23)24;/h2-7,10,15H,8-9,11-14H2,1H3,(H,25,26);1H
InChIKeyTWMOZHIKHYPWKP-UHFFFAOYSA-N
MW559.38 g/mol
LogP3.31
Rot. Bonds4

About N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111233986) has the molecular formula C21H25F3IN7 and a molecular weight of 559.38 g/mol. Its IUPAC name is N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111233986
Molecular FormulaC21H25F3IN7
Molecular Weight559.38 g/mol
Exact Mass559.12
IUPAC NameN'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C21H24F3N7.HI/c1-25-20(26-9-8-19-28-27-18-7-2-3-10-31(18)19)30-13-11-29(12-14-30)17-6-4-5-16(15-17)21(22,23)24;/h2-7,10,15H,8-9,11-14H2,1H3,(H,25,26);1H
InChIKeyTWMOZHIKHYPWKP-UHFFFAOYSA-N
XLogP3.31
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.38
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide (CID 111233986) is N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is TWMOZHIKHYPWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7.HI/c1-25-20(26-9-8-19-28-27-18-7-2-3-10-31(18)19)30-13-11-29(12-14-30)17-6-4-5-16(15-17)21(22,23)24;/h2-7,10,15H,8-9,11-14H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111233986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).