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

C14H23IN6 — CID 111803061

IUPAC1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCc1nnc2ccccn12.I
InChIInChI=1S/C14H22N6.HI/c1-2-3-9-16-14(15)17-10-6-8-13-19-18-12-7-4-5-11-20(12)13;/h4-5,7,11H,2-3,6,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyXRTHFJRQTZIUDK-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.98
Rot. Bonds7

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

1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111803061) has the molecular formula C14H23IN6 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
PubChem CID111803061
Molecular FormulaC14H23IN6
Molecular Weight402.28 g/mol
Exact Mass402.10
IUPAC Name1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCc1nnc2ccccn12.I
InChIInChI=1S/C14H22N6.HI/c1-2-3-9-16-14(15)17-10-6-8-13-19-18-12-7-4-5-11-20(12)13;/h4-5,7,11H,2-3,6,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyXRTHFJRQTZIUDK-UHFFFAOYSA-N
XLogP1.98
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.98
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

2-hexyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033877
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
2-(2-methylpropyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111802991
1-prop-2-enyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 136683172
1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111802968
1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111803058
1-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031628
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111465978
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111803061) is 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCc1nnc2ccccn12.I.
What is the InChIKey of 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is XRTHFJRQTZIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6.HI/c1-2-3-9-16-14(15)17-10-6-8-13-19-18-12-7-4-5-11-20(12)13;/h4-5,7,11H,2-3,6,8-10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?
1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111803061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).