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

C17H16F3IN6O — CID 111066023

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nncn1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6O.HI/c18-17(19,20)27-14-8-6-12(7-9-14)24-16(21)22-10-15-25-23-11-26(15)13-4-2-1-3-5-13;/h1-9,11H,10H2,(H3,21,22,24);1H
InChIKeyWEQSMVWSJJXDQJ-UHFFFAOYSA-N
MW504.25 g/mol
LogP3.71
Rot. Bonds5

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

2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111066023) has the molecular formula C17H16F3IN6O and a molecular weight of 504.25 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111066023
Molecular FormulaC17H16F3IN6O
Molecular Weight504.25 g/mol
Exact Mass504.04
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nncn1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6O.HI/c18-17(19,20)27-14-8-6-12(7-9-14)24-16(21)22-10-15-25-23-11-26(15)13-4-2-1-3-5-13;/h1-9,11H,10H2,(H3,21,22,24);1H
InChIKeyWEQSMVWSJJXDQJ-UHFFFAOYSA-N
XLogP3.71
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.25
LogP ≤ 53.71
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-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066013
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111074405
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061835
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111078091
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111066023) is 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\Cc1nncn1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is WEQSMVWSJJXDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O.HI/c18-17(19,20)27-14-8-6-12(7-9-14)24-16(21)22-10-15-25-23-11-26(15)13-4-2-1-3-5-13;/h1-9,11H,10H2,(H3,21,22,24);1H.
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 504.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).