2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

C23H26FN7 — CID 111973400

IUPAC2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1C
InChIInChI=1S/C23H26FN7/c1-16-29-30-22(31(16)2)15-28-23(27-13-17-6-4-3-5-7-17)25-11-10-18-14-26-21-9-8-19(24)12-20(18)21/h3-9,12,14,26H,10-11,13,15H2,1-2H3,(H2,25,27,28)
InChIKeyVAHNHVAXLJBGCU-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.22
Rot. Bonds7

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111973400) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID111973400
Molecular FormulaC23H26FN7
Molecular Weight419.51 g/mol
Exact Mass419.22
IUPAC Name2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1C
InChIInChI=1S/C23H26FN7/c1-16-29-30-22(31(16)2)15-28-23(27-13-17-6-4-3-5-7-17)25-11-10-18-14-26-21-9-8-19(24)12-20(18)21/h3-9,12,14,26H,10-11,13,15H2,1-2H3,(H2,25,27,28)
InChIKeyVAHNHVAXLJBGCU-UHFFFAOYSA-N
XLogP3.22
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 111887875
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111972595
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753860
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111972634
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111972188
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589762
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111972171
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111720510
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943508
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111972548

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 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) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is Cc1nnc(CN/C(=N\Cc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1C.
What is the InChIKey of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is VAHNHVAXLJBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7/c1-16-29-30-22(31(16)2)15-28-23(27-13-17-6-4-3-5-7-17)25-11-10-18-14-26-21-9-8-19(24)12-20(18)21/h3-9,12,14,26H,10-11,13,15H2,1-2H3,(H2,25,27,28).
What are the key properties of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 419.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111973400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).