1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C17H29IN6O2 — CID 111768542

IUPAC1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C17H28N6O2.HI/c1-13(2)12-24-10-5-8-19-17(18-3)20-9-7-15-21-16(23-22-15)14-6-4-11-25-14;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyMWDZLFQUMXTSJR-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.45
Rot. Bonds10

About 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111768542) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111768542
Molecular FormulaC17H29IN6O2
Molecular Weight476.36 g/mol
Exact Mass476.14
IUPAC Name1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C17H28N6O2.HI/c1-13(2)12-24-10-5-8-19-17(18-3)20-9-7-15-21-16(23-22-15)14-6-4-11-25-14;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyMWDZLFQUMXTSJR-UHFFFAOYSA-N
XLogP2.45
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
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-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
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
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760284
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-[[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-(6-methylheptan-2-yl)guanidine
CID 111835439
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
CID 111766183
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

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-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]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-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is MWDZLFQUMXTSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-13(2)12-24-10-5-8-19-17(18-3)20-9-7-15-21-16(23-22-15)14-6-4-11-25-14;/h4,6,11,13H,5,7-10,12H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H.
What are the key properties of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).