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

C20H25IN6O — CID 109408808

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H24N6O.HI/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26;/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24);1H
InChIKeyUZUVALHCYUDCJJ-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.33
Rot. Bonds7

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109408808) has the molecular formula C20H25IN6O and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109408808
Molecular FormulaC20H25IN6O
Molecular Weight492.37 g/mol
Exact Mass492.11
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H24N6O.HI/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26;/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24);1H
InChIKeyUZUVALHCYUDCJJ-UHFFFAOYSA-N
XLogP2.33
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
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'}

Analyze 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 109408808) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UZUVALHCYUDCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.HI/c1-21-20(24-12-18(13-27)17-5-3-2-4-6-17)23-11-16-7-9-19(10-8-16)26-15-22-14-25-26;/h2-10,14-15,18,27H,11-13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 492.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109408808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).