1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine

C20H25FN6OS — CID 111765275

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C20H25FN6OS/c1-2-22-20(23-11-4-14-29-16-8-6-15(21)7-9-16)24-12-10-18-25-19(27-26-18)17-5-3-13-28-17/h3,5-9,13H,2,4,10-12,14H2,1H3,(H2,22,23,24)(H,25,26,27)
InChIKeyITHARIKCAKTBLU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.48
Rot. Bonds10

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine (PubChem CID 111765275) has the molecular formula C20H25FN6OS and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
PubChem CID111765275
Molecular FormulaC20H25FN6OS
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C20H25FN6OS/c1-2-22-20(23-11-4-14-29-16-8-6-15(21)7-9-16)24-12-10-18-25-19(27-26-18)17-5-3-13-28-17/h3,5-9,13H,2,4,10-12,14H2,1H3,(H2,22,23,24)(H,25,26,27)
InChIKeyITHARIKCAKTBLU-UHFFFAOYSA-N
XLogP3.48
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111764915
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
CID 111766183
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111762939
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765801
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111764208
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472698

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine (CID 111765275) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine is CCN/C(=N\CCCSc1ccc(F)cc1)NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine?
The InChIKey is ITHARIKCAKTBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6OS/c1-2-22-20(23-11-4-14-29-16-8-6-15(21)7-9-16)24-12-10-18-25-19(27-26-18)17-5-3-13-28-17/h3,5-9,13H,2,4,10-12,14H2,1H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine has a molecular weight of 416.53 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine is sourced from PubChem (CID 111765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).