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

C16H19IN6O2 — CID 111031665

IUPAC1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nnc3ccccn23)cc1OC.I
InChIInChI=1S/C16H18N6O2.HI/c1-23-12-7-6-11(9-13(12)24-2)19-16(17)18-10-15-21-20-14-5-3-4-8-22(14)15;/h3-9H,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyNZQICYDEZVJUDN-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.29
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111031665) has the molecular formula C16H19IN6O2 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111031665
Molecular FormulaC16H19IN6O2
Molecular Weight454.27 g/mol
Exact Mass454.06
IUPAC Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nnc3ccccn23)cc1OC.I
InChIInChI=1S/C16H18N6O2.HI/c1-23-12-7-6-11(9-13(12)24-2)19-16(17)18-10-15-21-20-14-5-3-4-8-22(14)15;/h3-9H,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyNZQICYDEZVJUDN-UHFFFAOYSA-N
XLogP2.29
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.29
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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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031699
1-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031628
1-(3,4-dimethoxyphenyl)-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111809748
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083550
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033847
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111201761
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111031665) is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2nnc3ccccn23)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NZQICYDEZVJUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2.HI/c1-23-12-7-6-11(9-13(12)24-2)19-16(17)18-10-15-21-20-14-5-3-4-8-22(14)15;/h3-9H,10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111031665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).