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

C20H24N6 — CID 111135477

IUPAC1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C20H24N6/c1-2-21-20(22-14-13-17-9-5-3-6-10-17)23-15-19-25-24-16-26(19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H2,21,22,23)
InChIKeyFCLQPESPAWZOAR-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.57
Rot. Bonds7

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

1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111135477) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111135477
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C20H24N6/c1-2-21-20(22-14-13-17-9-5-3-6-10-17)23-15-19-25-24-16-26(19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H2,21,22,23)
InChIKeyFCLQPESPAWZOAR-UHFFFAOYSA-N
XLogP2.57
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.57
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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111246167
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111691570
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111388343
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111330762
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111929969
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295513
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111135477) is 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1-c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is FCLQPESPAWZOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-2-21-20(22-14-13-17-9-5-3-6-10-17)23-15-19-25-24-16-26(19)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 348.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111135477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).