2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine

C21H25FN6 — CID 111285013

IUPAC2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2cccc(F)c2)n1C
InChIInChI=1S/C21H25FN6/c1-16-25-26-20(28(16)3)14-24-21(23-13-17-8-5-4-6-9-17)27(2)15-18-10-7-11-19(22)12-18/h4-12H,13-15H2,1-3H3,(H,23,24)
InChIKeyLYFMSVHYCYZJMJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.04
Rot. Bonds6

About 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine

2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111285013) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111285013
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2cccc(F)c2)n1C
InChIInChI=1S/C21H25FN6/c1-16-25-26-20(28(16)3)14-24-21(23-13-17-8-5-4-6-9-17)27(2)15-18-10-7-11-19(22)12-18/h4-12H,13-15H2,1-3H3,(H,23,24)
InChIKeyLYFMSVHYCYZJMJ-UHFFFAOYSA-N
XLogP3.04
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111306041
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285391
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111878111
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111319889
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973400
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 119132082

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine (CID 111285013) is 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine is Cc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2cccc(F)c2)n1C.
What is the InChIKey of 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is LYFMSVHYCYZJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c1-16-25-26-20(28(16)3)14-24-21(23-13-17-8-5-4-6-9-17)27(2)15-18-10-7-11-19(22)12-18/h4-12H,13-15H2,1-3H3,(H,23,24).
What are the key properties of 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 380.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111285013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).