1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C13H24F3N7 — CID 111707909

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N7/c1-4-17-12(19-8-11-20-10-21-23(11)3)18-6-5-7-22(2)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyNSUXQKWQHZCVBN-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.75
Rot. Bonds8

About 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111707909) has the molecular formula C13H24F3N7 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111707909
Molecular FormulaC13H24F3N7
Molecular Weight335.38 g/mol
Exact Mass335.20
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N7/c1-4-17-12(19-8-11-20-10-21-23(11)3)18-6-5-7-22(2)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,19)
InChIKeyNSUXQKWQHZCVBN-UHFFFAOYSA-N
XLogP0.75
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951929
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111707722
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705788
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111707909) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is NSUXQKWQHZCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N7/c1-4-17-12(19-8-11-20-10-21-23(11)3)18-6-5-7-22(2)9-13(14,15)16/h10H,4-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 335.38 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111707909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).