1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C18H21FN6 — CID 111764603

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1ccccc1F
InChIInChI=1S/C18H21FN6/c1-20-18(22-13-14-7-2-3-8-15(14)19)21-11-6-10-17-24-23-16-9-4-5-12-25(16)17/h2-5,7-9,12H,6,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyFQXCQMLBLXZRJD-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.17
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111764603) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111764603
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1ccccc1F
InChIInChI=1S/C18H21FN6/c1-20-18(22-13-14-7-2-3-8-15(14)19)21-11-6-10-17-24-23-16-9-4-5-12-25(16)17/h2-5,7-9,12H,6,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyFQXCQMLBLXZRJD-UHFFFAOYSA-N
XLogP2.17
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111265058
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767370
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111174889
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 109428934
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764129
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767438

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111764603) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2ccccn12)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is FQXCQMLBLXZRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-20-18(22-13-14-7-2-3-8-15(14)19)21-11-6-10-17-24-23-16-9-4-5-12-25(16)17/h2-5,7-9,12H,6,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 340.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111764603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).