1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H26F3IN6O — CID 111770130

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN/C(=N\Cc2cccc(C(F)(F)F)c2)NCc2nnc(C)n2C)cc1.I
InChIInChI=1S/C22H25F3N6O.HI/c1-15-29-30-20(31(15)2)14-28-21(26-12-16-7-9-19(32-3)10-8-16)27-13-17-5-4-6-18(11-17)22(23,24)25;/h4-11H,12-14H2,1-3H3,(H2,26,27,28);1H
InChIKeyPXYZKRTVCSRVFR-UHFFFAOYSA-N
MW574.39 g/mol
LogP4.20
Rot. Bonds7

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111770130) has the molecular formula C22H26F3IN6O and a molecular weight of 574.39 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111770130
Molecular FormulaC22H26F3IN6O
Molecular Weight574.39 g/mol
Exact Mass574.12
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN/C(=N\Cc2cccc(C(F)(F)F)c2)NCc2nnc(C)n2C)cc1.I
InChIInChI=1S/C22H25F3N6O.HI/c1-15-29-30-20(31(15)2)14-28-21(26-12-16-7-9-19(32-3)10-8-16)27-13-17-5-4-6-18(11-17)22(23,24)25;/h4-11H,12-14H2,1-3H3,(H2,26,27,28);1H
InChIKeyPXYZKRTVCSRVFR-UHFFFAOYSA-N
XLogP4.20
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.39
LogP ≤ 54.20
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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268271
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111770125
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111770108
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111541652
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111841588
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421289
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679766

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111770130) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(CN/C(=N\Cc2cccc(C(F)(F)F)c2)NCc2nnc(C)n2C)cc1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PXYZKRTVCSRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O.HI/c1-15-29-30-20(31(15)2)14-28-21(26-12-16-7-9-19(32-3)10-8-16)27-13-17-5-4-6-18(11-17)22(23,24)25;/h4-11H,12-14H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111770130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).