1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C17H26IN9 — CID 111014634

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H25N9.HI/c1-4-5-9-18-17(19-11-15-23-21-13(2)25(15)3)20-12-16-24-22-14-8-6-7-10-26(14)16;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyAXFCFNVGBLLUCN-UHFFFAOYSA-N
MW483.36 g/mol
LogP1.82
Rot. Bonds7

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014634) has the molecular formula C17H26IN9 and a molecular weight of 483.36 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014634
Molecular FormulaC17H26IN9
Molecular Weight483.36 g/mol
Exact Mass483.14
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H25N9.HI/c1-4-5-9-18-17(19-11-15-23-21-13(2)25(15)3)20-12-16-24-22-14-8-6-7-10-26(14)16;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyAXFCFNVGBLLUCN-UHFFFAOYSA-N
XLogP1.82
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015127
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111510146
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
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-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111174817
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015686
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893058
1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014634) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is AXFCFNVGBLLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N9.HI/c1-4-5-9-18-17(19-11-15-23-21-13(2)25(15)3)20-12-16-24-22-14-8-6-7-10-26(14)16;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 483.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).