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

C18H27FN6O — CID 111878111

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(F)c1)NCc1nnc(C)n1C
InChIInChI=1S/C18H27FN6O/c1-4-26-10-6-9-20-18(21-12-15-7-5-8-16(19)11-15)22-13-17-24-23-14(2)25(17)3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyAZEFFEHGEVLCRY-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.92
Rot. Bonds9

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111878111) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111878111
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1cccc(F)c1)NCc1nnc(C)n1C
InChIInChI=1S/C18H27FN6O/c1-4-26-10-6-9-20-18(21-12-15-7-5-8-16(19)11-15)22-13-17-24-23-14(2)25(17)3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyAZEFFEHGEVLCRY-UHFFFAOYSA-N
XLogP1.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901412
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244140
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359699
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769978
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639331
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[(2,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111880236
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine (CID 111878111) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1cccc(F)c1)NCc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is AZEFFEHGEVLCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-4-26-10-6-9-20-18(21-12-15-7-5-8-16(19)11-15)22-13-17-24-23-14(2)25(17)3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 362.45 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111878111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).