1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine

C16H23BrN6 — CID 111322204

IUPAC1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1Br
InChIInChI=1S/C16H23BrN6/c1-5-18-16(19-10-15-22-21-12(3)23(15)4)20-11(2)13-8-6-7-9-14(13)17/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20)
InChIKeyLNTQRZOJXGGUIZ-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.70
Rot. Bonds5

About 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine

1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine (PubChem CID 111322204) has the molecular formula C16H23BrN6 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
PubChem CID111322204
Molecular FormulaC16H23BrN6
Molecular Weight379.31 g/mol
Exact Mass378.12
IUPAC Name1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1Br
InChIInChI=1S/C16H23BrN6/c1-5-18-16(19-10-15-22-21-12(3)23(15)4)20-11(2)13-8-6-7-9-14(13)17/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20)
InChIKeyLNTQRZOJXGGUIZ-UHFFFAOYSA-N
XLogP2.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.70
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-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111319457
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677016
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111330287
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine (CID 111322204) is 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
The InChIKey is LNTQRZOJXGGUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6/c1-5-18-16(19-10-15-22-21-12(3)23(15)4)20-11(2)13-8-6-7-9-14(13)17/h6-9,11H,5,10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine?
1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine has a molecular weight of 379.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111322204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).