1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C18H26IN7S — CID 111015808

IUPAC1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C18H25N7S.HI/c1-3-19-18(20-10-6-4-9-17-22-14(2)13-26-17)21-12-16-24-23-15-8-5-7-11-25(15)16;/h5,7-8,11,13H,3-4,6,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyUTVKIUWXPFJOJL-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.19
Rot. Bonds8

About 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015808) has the molecular formula C18H26IN7S and a molecular weight of 499.43 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111015808
Molecular FormulaC18H26IN7S
Molecular Weight499.43 g/mol
Exact Mass499.10
IUPAC Name1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C18H25N7S.HI/c1-3-19-18(20-10-6-4-9-17-22-14(2)13-26-17)21-12-16-24-23-15-8-5-7-11-25(15)16;/h5,7-8,11,13H,3-4,6,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyUTVKIUWXPFJOJL-UHFFFAOYSA-N
XLogP3.19
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.19
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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Related Compounds

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014715
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
1-ethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015822
1-ethyl-3-(7-methyloctyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014926
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015976
1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
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-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109416921
1-ethyl-3-[3-(2-phenylethoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015808) is 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCCCc1nc(C)cs1.I.
What is the InChIKey of 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UTVKIUWXPFJOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7S.HI/c1-3-19-18(20-10-6-4-9-17-22-14(2)13-26-17)21-12-16-24-23-15-8-5-7-11-25(15)16;/h5,7-8,11,13H,3-4,6,9-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).