3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C16H25IN6 — CID 109496621

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nnc2ccccn12)NCC.I
InChIInChI=1S/C16H24N6.HI/c1-4-6-8-11-21(3)16(17-5-2)18-13-15-20-19-14-10-7-9-12-22(14)15;/h4,7,9-10,12H,1,5-6,8,11,13H2,2-3H3,(H,17,18);1H
InChIKeyVNAXRJQYFRBSFY-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.71
Rot. Bonds7

About 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109496621) has the molecular formula C16H25IN6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID109496621
Molecular FormulaC16H25IN6
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1nnc2ccccn12)NCC.I
InChIInChI=1S/C16H24N6.HI/c1-4-6-8-11-21(3)16(17-5-2)18-13-15-20-19-14-10-7-9-12-22(14)15;/h4,7,9-10,12H,1,5-6,8,11,13H2,2-3H3,(H,17,18);1H
InChIKeyVNAXRJQYFRBSFY-UHFFFAOYSA-N
XLogP2.71
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109498134
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109483220
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483693
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-1-methyl-1-pent-4-enyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109498647
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483266
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144
3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109499261
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 109496621) is 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1nnc2ccccn12)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VNAXRJQYFRBSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.HI/c1-4-6-8-11-21(3)16(17-5-2)18-13-15-20-19-14-10-7-9-12-22(14)15;/h4,7,9-10,12H,1,5-6,8,11,13H2,2-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109496621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).