2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C15H21IN8 — CID 111016564

IUPAC2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1nnc2ccccn12.I
InChIInChI=1S/C15H20N8.HI/c1-16-15(17-7-4-9-22-10-5-8-19-22)18-12-14-21-20-13-6-2-3-11-23(13)14;/h2-3,5-6,8,10-11H,4,7,9,12H2,1H3,(H2,16,17,18);1H
InChIKeyCSJDEWDSHMEITH-UHFFFAOYSA-N
MW440.29 g/mol
LogP1.30
Rot. Bonds6

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111016564) has the molecular formula C15H21IN8 and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111016564
Molecular FormulaC15H21IN8
Molecular Weight440.29 g/mol
Exact Mass440.09
IUPAC Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1nnc2ccccn12.I
InChIInChI=1S/C15H20N8.HI/c1-16-15(17-7-4-9-22-10-5-8-19-22)18-12-14-21-20-13-6-2-3-11-23(13)14;/h2-3,5-6,8,10-11H,4,7,9,12H2,1H3,(H2,16,17,18);1H
InChIKeyCSJDEWDSHMEITH-UHFFFAOYSA-N
XLogP1.30
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 51.30
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

2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
1-(4-ethoxybutyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013968
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
2-methyl-1-(3-phenoxypropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015028
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016386
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015514
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111016564) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1nnc2ccccn12.I.
What is the InChIKey of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is CSJDEWDSHMEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8.HI/c1-16-15(17-7-4-9-22-10-5-8-19-22)18-12-14-21-20-13-6-2-3-11-23(13)14;/h2-3,5-6,8,10-11H,4,7,9,12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 440.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111016564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).