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

C18H18F3IN6O — CID 111599043

IUPAC1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-8-6-13(7-9-15)10-23-17(22)24-11-16-26-25-12-27(16)14-4-2-1-3-5-14;/h1-9,12H,10-11H2,(H3,22,23,24);1H
InChIKeyDXSGLECSLLSSRL-UHFFFAOYSA-N
MW518.28 g/mol
LogP3.39
Rot. Bonds6

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

1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599043) has the molecular formula C18H18F3IN6O and a molecular weight of 518.28 g/mol. Its IUPAC name is 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599043
Molecular FormulaC18H18F3IN6O
Molecular Weight518.28 g/mol
Exact Mass518.05
IUPAC Name1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-8-6-13(7-9-15)10-23-17(22)24-11-16-26-25-12-27(16)14-4-2-1-3-5-14;/h1-9,12H,10-11H2,(H3,22,23,24);1H
InChIKeyDXSGLECSLLSSRL-UHFFFAOYSA-N
XLogP3.39
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599043) is 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DXSGLECSLLSSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-8-6-13(7-9-15)10-23-17(22)24-11-16-26-25-12-27(16)14-4-2-1-3-5-14;/h1-9,12H,10-11H2,(H3,22,23,24);1H.
What are the key properties of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.28 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).