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

C12H17F3IN7S — CID 111617585

IUPAC1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H16F3N7S.HI/c1-3-16-11(17-4-9-21-19-7-22(9)2)18-5-10-20-8(6-23-10)12(13,14)15;/h6-7H,3-5H2,1-2H3,(H2,16,17,18);1H
InChIKeyVHUPINNZPNWQTO-UHFFFAOYSA-N
MW475.28 g/mol
LogP2.16
Rot. Bonds5

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

1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617585) has the molecular formula C12H17F3IN7S and a molecular weight of 475.28 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111617585
Molecular FormulaC12H17F3IN7S
Molecular Weight475.28 g/mol
Exact Mass475.03
IUPAC Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H16F3N7S.HI/c1-3-16-11(17-4-9-21-19-7-22(9)2)18-5-10-20-8(6-23-10)12(13,14)15;/h6-7H,3-5H2,1-2H3,(H2,16,17,18);1H
InChIKeyVHUPINNZPNWQTO-UHFFFAOYSA-N
XLogP2.16
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 52.16
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

2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119141291
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617043
1-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617616
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615931
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615216
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111534933
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617275
1-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616682
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617585) is 1-ethyl-2-[(4-methyl-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-methyl-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-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is VHUPINNZPNWQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7S.HI/c1-3-16-11(17-4-9-21-19-7-22(9)2)18-5-10-20-8(6-23-10)12(13,14)15;/h6-7H,3-5H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 475.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).