1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C22H27FN6S — CID 111310892

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C22H27FN6S/c1-2-25-22(26-11-4-12-30-21-9-7-20(23)8-10-21)27-14-18-5-3-6-19(13-18)15-29-17-24-16-28-29/h3,5-10,13,16-17H,2,4,11-12,14-15H2,1H3,(H2,25,26,27)
InChIKeyYAOOKZDMRDHLEX-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.70
Rot. Bonds10

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111310892) has the molecular formula C22H27FN6S and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111310892
Molecular FormulaC22H27FN6S
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C22H27FN6S/c1-2-25-22(26-11-4-12-30-21-9-7-20(23)8-10-21)27-14-18-5-3-6-19(13-18)15-29-17-24-16-28-29/h3,5-10,13,16-17H,2,4,11-12,14-15H2,1H3,(H2,25,26,27)
InChIKeyYAOOKZDMRDHLEX-UHFFFAOYSA-N
XLogP3.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.70
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'}

Analyze 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111310892) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YAOOKZDMRDHLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6S/c1-2-25-22(26-11-4-12-30-21-9-7-20(23)8-10-21)27-14-18-5-3-6-19(13-18)15-29-17-24-16-28-29/h3,5-10,13,16-17H,2,4,11-12,14-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 426.57 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111310892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).