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

C13H17F3N6 — CID 109474651

IUPAC2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NCCC(F)(F)F
InChIInChI=1S/C13H17F3N6/c1-17-12(19-8-6-13(14,15)16)18-7-5-11-21-20-10-4-2-3-9-22(10)11/h2-4,9H,5-8H2,1H3,(H2,17,18,19)
InChIKeySLEASBYOZYLODH-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.39
Rot. Bonds5

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

2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474651) has the molecular formula C13H17F3N6 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474651
Molecular FormulaC13H17F3N6
Molecular Weight314.31 g/mol
Exact Mass314.15
IUPAC Name2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCc1nnc2ccccn12)NCCC(F)(F)F
InChIInChI=1S/C13H17F3N6/c1-17-12(19-8-6-13(14,15)16)18-7-5-11-21-20-10-4-2-3-9-22(10)11/h2-4,9H,5-8H2,1H3,(H2,17,18,19)
InChIKeySLEASBYOZYLODH-UHFFFAOYSA-N
XLogP1.39
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111229247
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111265058
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111373688
N-tert-butyl-2-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111385622
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-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887028
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689246
2-methyl-1-(3-phenylbutan-2-yl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111989361

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474651) is 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCc1nnc2ccccn12)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is SLEASBYOZYLODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-17-12(19-8-6-13(14,15)16)18-7-5-11-21-20-10-4-2-3-9-22(10)11/h2-4,9H,5-8H2,1H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 314.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).