1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

C21H25FN6O — CID 111846593

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-4-23-21(24-12-15-6-5-14(2)18(22)11-15)25-13-19-26-20(28-27-19)16-7-9-17(29-3)10-8-16/h5-11H,4,12-13H2,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyULNJIOSJMVGIMZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.18
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111846593) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111846593
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C21H25FN6O/c1-4-23-21(24-12-15-6-5-14(2)18(22)11-15)25-13-19-26-20(28-27-19)16-7-9-17(29-3)10-8-16/h5-11H,4,12-13H2,1-3H3,(H2,23,24,25)(H,26,27,28)
InChIKeyULNJIOSJMVGIMZ-UHFFFAOYSA-N
XLogP3.18
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
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-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111937893
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111635320
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111175335
1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951375
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111846593) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is ULNJIOSJMVGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-4-23-21(24-12-15-6-5-14(2)18(22)11-15)25-13-19-26-20(28-27-19)16-7-9-17(29-3)10-8-16/h5-11H,4,12-13H2,1-3H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111846593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).