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

C17H20IN9O — CID 111760134

IUPAC1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H19N9O.HI/c1-18-17(20-11-15-24-23-14-6-2-3-9-26(14)15)19-8-7-13-21-16(25-22-13)12-5-4-10-27-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,20)(H,21,22,25);1H
InChIKeyJWWZELIPMNEIAM-UHFFFAOYSA-N
MW493.31 g/mol
LogP1.63
Rot. Bonds6

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

1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111760134) has the molecular formula C17H20IN9O and a molecular weight of 493.31 g/mol. Its IUPAC name is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111760134
Molecular FormulaC17H20IN9O
Molecular Weight493.31 g/mol
Exact Mass493.08
IUPAC Name1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCc1nnc2ccccn12.I
InChIInChI=1S/C17H19N9O.HI/c1-18-17(20-11-15-24-23-14-6-2-3-9-26(14)15)19-8-7-13-21-16(25-22-13)12-5-4-10-27-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,20)(H,21,22,25);1H
InChIKeyJWWZELIPMNEIAM-UHFFFAOYSA-N
XLogP1.63
TPSA121.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111767393
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835814
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768542
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111765134
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014887
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111833956
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013844
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 109445364

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111760134) is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCc1nc(-c2ccco2)n[nH]1)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JWWZELIPMNEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O.HI/c1-18-17(20-11-15-24-23-14-6-2-3-9-26(14)15)19-8-7-13-21-16(25-22-13)12-5-4-10-27-12;/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,20)(H,21,22,25);1H.
What are the key properties of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 493.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).