1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C18H20F3N7S — CID 111689164

IUPAC1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N7S/c1-2-23-17(24-8-7-16-27-15(10-29-16)18(19,20)21)25-9-13-3-5-14(6-4-13)28-12-22-11-26-28/h3-6,10-12H,2,7-9H2,1H3,(H2,23,24,25)
InChIKeyCDYVQFLKEZDMNE-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.04
Rot. Bonds7

About 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689164) has the molecular formula C18H20F3N7S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689164
Molecular FormulaC18H20F3N7S
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H20F3N7S/c1-2-23-17(24-8-7-16-27-15(10-29-16)18(19,20)21)25-9-13-3-5-14(6-4-13)28-12-22-11-26-28/h3-6,10-12H,2,7-9H2,1H3,(H2,23,24,25)
InChIKeyCDYVQFLKEZDMNE-UHFFFAOYSA-N
XLogP3.04
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689174
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689173
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689904
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689905
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689370
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689164) is 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is CDYVQFLKEZDMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7S/c1-2-23-17(24-8-7-16-27-15(10-29-16)18(19,20)21)25-9-13-3-5-14(6-4-13)28-12-22-11-26-28/h3-6,10-12H,2,7-9H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 423.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).