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

C13H20N6 — CID 111802968

IUPAC1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCC(C)N/C(N)=N/CCCc1nnc2ccccn12
InChIInChI=1S/C13H20N6/c1-10(2)16-13(14)15-8-5-7-12-18-17-11-6-3-4-9-19(11)12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H3,14,15,16)
InChIKeyQJGFRIMJFDIJCR-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.97
Rot. Bonds5

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

1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111802968) has the molecular formula C13H20N6 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111802968
Molecular FormulaC13H20N6
Molecular Weight260.34 g/mol
Exact Mass260.17
IUPAC Name1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCC(C)N/C(N)=N/CCCc1nnc2ccccn12
InChIInChI=1S/C13H20N6/c1-10(2)16-13(14)15-8-5-7-12-18-17-11-6-3-4-9-19(11)12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H3,14,15,16)
InChIKeyQJGFRIMJFDIJCR-UHFFFAOYSA-N
XLogP0.97
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.97
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'}

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Related Compounds

1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111803058
1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033881
1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111803061
1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111465978
1-prop-2-enyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 136683172
2-hexyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033877
2-(2-methylpropyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111802991
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
2-methyl-1-propan-2-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111125756
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
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

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111802968) is 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CC(C)N/C(N)=N/CCCc1nnc2ccccn12.
What is the InChIKey of 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is QJGFRIMJFDIJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6/c1-10(2)16-13(14)15-8-5-7-12-18-17-11-6-3-4-9-19(11)12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 260.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111802968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).