1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H20N6O2 — CID 111844665

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-20-19(21-10-14-7-8-16-17(9-14)27-13-26-16)22-11-18-24-23-12-25(18)15-5-3-2-4-6-15/h2-9,12H,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyWCSFRABGGCLMGC-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.86
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111844665) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111844665
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-20-19(21-10-14-7-8-16-17(9-14)27-13-26-16)22-11-18-24-23-12-25(18)15-5-3-2-4-6-15/h2-9,12H,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyWCSFRABGGCLMGC-UHFFFAOYSA-N
XLogP1.86
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.86
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111562527
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111937802
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706499
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111844665) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is WCSFRABGGCLMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-20-19(21-10-14-7-8-16-17(9-14)27-13-26-16)22-11-18-24-23-12-25(18)15-5-3-2-4-6-15/h2-9,12H,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 364.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111844665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).