1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

C17H29IN6 — CID 111759236

IUPAC1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCC(C)C.I
InChIInChI=1S/C17H28N6.HI/c1-4-18-17(20-12-10-14(2)3)19-11-7-9-16-22-21-15-8-5-6-13-23(15)16;/h5-6,8,13-14H,4,7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyDKBUXXOCEFYCPV-UHFFFAOYSA-N
MW444.37 g/mol
LogP2.88
Rot. Bonds8

About 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111759236) has the molecular formula C17H29IN6 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
PubChem CID111759236
Molecular FormulaC17H29IN6
Molecular Weight444.37 g/mol
Exact Mass444.15
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NCCC(C)C.I
InChIInChI=1S/C17H28N6.HI/c1-4-18-17(20-12-10-14(2)3)19-11-7-9-16-22-21-15-8-5-6-13-23(15)16;/h5-6,8,13-14H,4,7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyDKBUXXOCEFYCPV-UHFFFAOYSA-N
XLogP2.88
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1-ethyl-2-(7-methyloctyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111204778
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111764182
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
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
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111904388
1-ethyl-3-(7-methyloctyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014926
1-ethyl-2-(3-methoxypropyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 110975960
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769247
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111759236) is 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc2ccccn12)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is DKBUXXOCEFYCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6.HI/c1-4-18-17(20-12-10-14(2)3)19-11-7-9-16-22-21-15-8-5-6-13-23(15)16;/h5-6,8,13-14H,4,7,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 444.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111759236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).