2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C14H18BrFN6 — CID 111708375

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1F)NCc1ncnn1C
InChIInChI=1S/C14H18BrFN6/c1-3-17-14(19-8-13-20-9-21-22(13)2)18-7-10-6-11(15)4-5-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyULJHACGANKPEAB-UHFFFAOYSA-N
MW369.24 g/mol
LogP1.97
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708375) has the molecular formula C14H18BrFN6 and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708375
Molecular FormulaC14H18BrFN6
Molecular Weight369.24 g/mol
Exact Mass368.08
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)ccc1F)NCc1ncnn1C
InChIInChI=1S/C14H18BrFN6/c1-3-17-14(19-8-13-20-9-21-22(13)2)18-7-10-6-11(15)4-5-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyULJHACGANKPEAB-UHFFFAOYSA-N
XLogP1.97
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 51.97
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-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111706683
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707041
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955864
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708375) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(Br)ccc1F)NCc1ncnn1C.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ULJHACGANKPEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN6/c1-3-17-14(19-8-13-20-9-21-22(13)2)18-7-10-6-11(15)4-5-12(10)16/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 369.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).