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

C15H21ClN6 — CID 111176862

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1nncn1CC
InChIInChI=1S/C15H21ClN6/c1-3-17-15(18-9-12-6-5-7-13(16)8-12)19-10-14-21-20-11-22(14)4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyXMYYOGXCEYBNRW-UHFFFAOYSA-N
MW320.83 g/mol
LogP2.21
Rot. Bonds6

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111176862) has the molecular formula C15H21ClN6 and a molecular weight of 320.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111176862
Molecular FormulaC15H21ClN6
Molecular Weight320.83 g/mol
Exact Mass320.15
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1nncn1CC
InChIInChI=1S/C15H21ClN6/c1-3-17-15(18-9-12-6-5-7-13(16)8-12)19-10-14-21-20-11-22(14)4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyXMYYOGXCEYBNRW-UHFFFAOYSA-N
XLogP2.21
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 52.21
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

2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111938706
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111131775
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111197822
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111639910
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111176862) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCc1nncn1CC.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is XMYYOGXCEYBNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6/c1-3-17-15(18-9-12-6-5-7-13(16)8-12)19-10-14-21-20-11-22(14)4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 320.83 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111176862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).