1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C21H33FN6S — CID 111396159

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C21H33FN6S/c1-5-23-20(25-13-11-17-8-6-9-18(22)14-17)24-12-7-10-19-26-27-21(29-4)28(19)15-16(2)3/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyQYWOWTCCMQHEGM-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.53
Rot. Bonds11

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 111396159) has the molecular formula C21H33FN6S and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID111396159
Molecular FormulaC21H33FN6S
Molecular Weight420.60 g/mol
Exact Mass420.25
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCc1cccc(F)c1
InChIInChI=1S/C21H33FN6S/c1-5-23-20(25-13-11-17-8-6-9-18(22)14-17)24-12-7-10-19-26-27-21(29-4)28(19)15-16(2)3/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyQYWOWTCCMQHEGM-UHFFFAOYSA-N
XLogP3.53
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.53
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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111362582
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111589719
1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111943090
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110954617
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111402012
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111681887
1-cyclohexyl-3-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110959045
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 109418744
1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704339
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111710950

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 111396159) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is QYWOWTCCMQHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6S/c1-5-23-20(25-13-11-17-8-6-9-18(22)14-17)24-12-7-10-19-26-27-21(29-4)28(19)15-16(2)3/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 111396159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).