1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C20H23IN6O — CID 111599275

IUPAC1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCCC2)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22N6O.HI/c21-20(22-14-19-25-24-18-11-4-5-12-26(18)19)23-15-7-6-10-17(13-15)27-16-8-2-1-3-9-16;/h1-3,6-10,13H,4-5,11-12,14H2,(H3,21,22,23);1H
InChIKeyQXDXNEJGFSXDLH-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111599275) has the molecular formula C20H23IN6O and a molecular weight of 490.35 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111599275
Molecular FormulaC20H23IN6O
Molecular Weight490.35 g/mol
Exact Mass490.10
IUPAC Name1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCCC2)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H22N6O.HI/c21-20(22-14-19-25-24-18-11-4-5-12-26(18)19)23-15-7-6-10-17(13-15)27-16-8-2-1-3-9-16;/h1-3,6-10,13H,4-5,11-12,14H2,(H3,21,22,23);1H
InChIKeyQXDXNEJGFSXDLH-UHFFFAOYSA-N
XLogP3.95
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-diethylphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111072658
1-(3,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111031890
N-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 119119590
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111803734
1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119117958
2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110026806
2-(2-oxo-2-piperidin-1-ylethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598749
1-[2-(methoxymethyl)phenyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119163641
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
1-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111599275) is 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1nnc2n1CCCC2)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is QXDXNEJGFSXDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O.HI/c21-20(22-14-19-25-24-18-11-4-5-12-26(18)19)23-15-7-6-10-17(13-15)27-16-8-2-1-3-9-16;/h1-3,6-10,13H,4-5,11-12,14H2,(H3,21,22,23);1H.
What are the key properties of 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 490.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111599275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).