1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C15H29IN6O — CID 110945977

IUPAC1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCn1nc2n(c1=O)CCCC2.I
InChIInChI=1S/C15H28N6O.HI/c1-4-12(2)18-14(16-3)17-9-7-11-21-15(22)20-10-6-5-8-13(20)19-21;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyDQNBBEZCXATJNG-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.35
Rot. Bonds6

About 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110945977) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
PubChem CID110945977
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCn1nc2n(c1=O)CCCC2.I
InChIInChI=1S/C15H28N6O.HI/c1-4-12(2)18-14(16-3)17-9-7-11-21-15(22)20-10-6-5-8-13(20)19-21;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyDQNBBEZCXATJNG-UHFFFAOYSA-N
XLogP1.35
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
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-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111195884
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111691869
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111621788
2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677057
N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
CID 111385454
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111649218
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111360688
N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376610
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111935371
1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
CID 111125003
2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006539

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 110945977) is 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCCn1nc2n(c1=O)CCCC2.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is DQNBBEZCXATJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-4-12(2)18-14(16-3)17-9-7-11-21-15(22)20-10-6-5-8-13(20)19-21;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110945977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).