2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C21H21N7O — CID 111552817

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H21N7O/c1-22-21(24-11-16-7-9-19(10-8-16)28-15-23-14-26-28)25-12-18-13-29-20(27-18)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H2,22,24,25)
InChIKeyJJFXUDIQUZIEOH-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.79
Rot. Bonds6

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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111552817) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111552817
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H21N7O/c1-22-21(24-11-16-7-9-19(10-8-16)28-15-23-14-26-28)25-12-18-13-29-20(27-18)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H2,22,24,25)
InChIKeyJJFXUDIQUZIEOH-UHFFFAOYSA-N
XLogP2.79
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553876
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553432
N,N-diethyl-4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553741
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551786
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111551811
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980805
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111552817) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is JJFXUDIQUZIEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-22-21(24-11-16-7-9-19(10-8-16)28-15-23-14-26-28)25-12-18-13-29-20(27-18)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 387.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).