1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C14H23IN6 — CID 111031643

IUPAC1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1nnc2ccccn12.I
InChIInChI=1S/C14H22N6.HI/c1-2-3-4-6-9-16-14(15)17-11-13-19-18-12-8-5-7-10-20(12)13;/h5,7-8,10H,2-4,6,9,11H2,1H3,(H3,15,16,17);1H
InChIKeyNXBIEDYMRATYAX-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.33
Rot. Bonds7

About 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111031643) has the molecular formula C14H23IN6 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111031643
Molecular FormulaC14H23IN6
Molecular Weight402.28 g/mol
Exact Mass402.10
IUPAC Name1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1nnc2ccccn12.I
InChIInChI=1S/C14H22N6.HI/c1-2-3-4-6-9-16-14(15)17-11-13-19-18-12-8-5-7-10-20(12)13;/h5,7-8,10H,2-4,6,9,11H2,1H3,(H3,15,16,17);1H
InChIKeyNXBIEDYMRATYAX-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-propyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031628
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
2-hexyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033877
1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111803061
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
1-ethyl-3-(7-methyloctyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014926
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
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
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-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111510146

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111031643) is 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1nnc2ccccn12.I.
What is the InChIKey of 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NXBIEDYMRATYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6.HI/c1-2-3-4-6-9-16-14(15)17-11-13-19-18-12-8-5-7-10-20(12)13;/h5,7-8,10H,2-4,6,9,11H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111031643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).