1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C15H23F3IN7S — CID 111616979

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H22F3N7S.HI/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18;/h9H,4-8H2,1-3H3,(H2,19,20,21);1H
InChIKeyYMJCLRGAFKLBHV-UHFFFAOYSA-N
MW517.36 g/mol
LogP3.25
Rot. Bonds7

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616979) has the molecular formula C15H23F3IN7S and a molecular weight of 517.36 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616979
Molecular FormulaC15H23F3IN7S
Molecular Weight517.36 g/mol
Exact Mass517.07
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H22F3N7S.HI/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18;/h9H,4-8H2,1-3H3,(H2,19,20,21);1H
InChIKeyYMJCLRGAFKLBHV-UHFFFAOYSA-N
XLogP3.25
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616979) is 1-butyl-2-[(4,5-dimethyl-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-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is YMJCLRGAFKLBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N7S.HI/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18;/h9H,4-8H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 517.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).