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

C13H19F3IN7S — CID 111616021

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H18F3N7S.HI/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,17,18,19);1H
InChIKeySSISUPNGDZCDBX-UHFFFAOYSA-N
MW489.31 g/mol
LogP2.65
Rot. Bonds6

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616021) has the molecular formula C13H19F3IN7S and a molecular weight of 489.31 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616021
Molecular FormulaC13H19F3IN7S
Molecular Weight489.31 g/mol
Exact Mass489.04
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H18F3N7S.HI/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,17,18,19);1H
InChIKeySSISUPNGDZCDBX-UHFFFAOYSA-N
XLogP2.65
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 52.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50954365
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 56706870
1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 77087286
2,5-Dimethyl-N-[(4-methyl-1,3-thiazol-2-YL)methyl]-1,2,4-triazol-3-amine
CID 86795149
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 100702932
4-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-amine
CID 126842212
2-[4-(1,1,1-Trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-amine
CID 58035658
(S)-2-(4-(1,1,1-trifluoropropan-2-yl)-4H-1,2,4-triazol-3-yl)thiazol-4-amine
CID 66628937
2-(5-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 140912410
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 176031799
2-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 62946282
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 75418910

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616021) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is SSISUPNGDZCDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7S.HI/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16;/h7-8H,3-6H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 489.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).