1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H25N7O — CID 111929969

IUPAC1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCC(=O)N1CCCC1
InChIInChI=1S/C18H25N7O/c1-2-19-18(21-13-17(26)24-10-6-7-11-24)20-12-16-23-22-14-25(16)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H2,19,20,21)
InChIKeyZFLSXNWSACUIKR-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.94
Rot. Bonds6

About 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111929969) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111929969
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCC(=O)N1CCCC1
InChIInChI=1S/C18H25N7O/c1-2-19-18(21-13-17(26)24-10-6-7-11-24)20-12-16-23-22-14-25(16)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H2,19,20,21)
InChIKeyZFLSXNWSACUIKR-UHFFFAOYSA-N
XLogP0.94
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111135477
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111691570
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175016
2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
N-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 111154067
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111685411
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111929969) is 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ZFLSXNWSACUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-2-19-18(21-13-17(26)24-10-6-7-11-24)20-12-16-23-22-14-25(16)15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 355.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111929969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).