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

C12H17F3IN7S — CID 111616852

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H16F3N7S.HI/c1-3-22-7-19-21-9(22)4-17-11(16-2)18-5-10-20-8(6-23-10)12(13,14)15;/h6-7H,3-5H2,1-2H3,(H2,16,17,18);1H
InChIKeyPHZYYIHZNFMYQS-UHFFFAOYSA-N
MW475.28 g/mol
LogP2.26
Rot. Bonds5

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616852) has the molecular formula C12H17F3IN7S and a molecular weight of 475.28 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616852
Molecular FormulaC12H17F3IN7S
Molecular Weight475.28 g/mol
Exact Mass475.03
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H16F3N7S.HI/c1-3-22-7-19-21-9(22)4-17-11(16-2)18-5-10-20-8(6-23-10)12(13,14)15;/h6-7H,3-5H2,1-2H3,(H2,16,17,18);1H
InChIKeyPHZYYIHZNFMYQS-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616852) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is PHZYYIHZNFMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7S.HI/c1-3-22-7-19-21-9(22)4-17-11(16-2)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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 475.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).