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

C14H18Cl2N6 — CID 111197822

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nncn1C
InChIInChI=1S/C14H18Cl2N6/c1-3-17-14(19-8-13-21-20-9-22(13)2)18-7-10-4-5-11(15)6-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyCOXRQGGDDKGVOX-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.38
Rot. Bonds5

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

2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111197822) has the molecular formula C14H18Cl2N6 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111197822
Molecular FormulaC14H18Cl2N6
Molecular Weight341.25 g/mol
Exact Mass340.10
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nncn1C
InChIInChI=1S/C14H18Cl2N6/c1-3-17-14(19-8-13-21-20-9-22(13)2)18-7-10-4-5-11(15)6-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyCOXRQGGDDKGVOX-UHFFFAOYSA-N
XLogP2.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.38
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-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014915
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220
2-[(2,4-dichlorophenyl)methyl]-1-ethylguanidine
CID 111024875
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175016
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111883164
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111938706
2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111540996

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111197822) is 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCc1nncn1C.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is COXRQGGDDKGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N6/c1-3-17-14(19-8-13-21-20-9-22(13)2)18-7-10-4-5-11(15)6-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 341.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111197822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).