2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C15H20F3IN6 — CID 75468565

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H19F3N6.HI/c1-10(11-5-4-6-12(7-11)15(16,17)18)23-14(19-2)20-8-13-21-9-22-24(13)3;/h4-7,9-10H,8H2,1-3H3,(H2,19,20,23);1H
InChIKeyQPSVIZLIIZKJMT-UHFFFAOYSA-N
MW468.27 g/mol
LogP2.88
Rot. Bonds4

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 75468565) has the molecular formula C15H20F3IN6 and a molecular weight of 468.27 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID75468565
Molecular FormulaC15H20F3IN6
Molecular Weight468.27 g/mol
Exact Mass468.07
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H19F3N6.HI/c1-10(11-5-4-6-12(7-11)15(16,17)18)23-14(19-2)20-8-13-21-9-22-24(13)3;/h4-7,9-10H,8H2,1-3H3,(H2,19,20,23);1H
InChIKeyQPSVIZLIIZKJMT-UHFFFAOYSA-N
XLogP2.88
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515992
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111324103
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515962
1-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706981
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111706572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 75468565) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is QPSVIZLIIZKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6.HI/c1-10(11-5-4-6-12(7-11)15(16,17)18)23-14(19-2)20-8-13-21-9-22-24(13)3;/h4-7,9-10H,8H2,1-3H3,(H2,19,20,23);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 468.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 75468565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).