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

C18H28IN9 — CID 111510146

IUPAC1-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
SMILESCCCCN/C(=N\Cc1nnc2ccccn12)NCCn1cnnc1CC.I
InChIInChI=1S/C18H27N9.HI/c1-3-5-9-19-18(20-10-12-26-14-22-23-15(26)4-2)21-13-17-25-24-16-8-6-7-11-27(16)17;/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeySLCKMXBSIBQLAY-UHFFFAOYSA-N
MW497.39 g/mol
LogP2.04
Rot. Bonds9

About 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

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 (PubChem CID 111510146) has the molecular formula C18H28IN9 and a molecular weight of 497.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID111510146
Molecular FormulaC18H28IN9
Molecular Weight497.39 g/mol
Exact Mass497.15
IUPAC Name1-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
SMILESCCCCN/C(=N\Cc1nnc2ccccn12)NCCn1cnnc1CC.I
InChIInChI=1S/C18H27N9.HI/c1-3-5-9-19-18(20-10-12-26-14-22-23-15(26)4-2)21-13-17-25-24-16-8-6-7-11-27(16)17;/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeySLCKMXBSIBQLAY-UHFFFAOYSA-N
XLogP2.04
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 52.04
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'}

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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-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
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015686
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
1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
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
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683
1-ethyl-3-(7-methyloctyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014926
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN/C(=N\Cc1nnc2ccccn12)NCCn1cnnc1CC.I.
What is the InChIKey of 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?
The InChIKey is SLCKMXBSIBQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9.HI/c1-3-5-9-19-18(20-10-12-26-14-22-23-15(26)4-2)21-13-17-25-24-16-8-6-7-11-27(16)17;/h6-8,11,14H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 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?
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 has a molecular weight of 497.39 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111510146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).