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

C13H18N6 — CID 111465978

IUPAC1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESN/C(=N\CCCc1nnc2ccccn12)NC1CC1
InChIInChI=1S/C13H18N6/c14-13(16-10-6-7-10)15-8-3-5-12-18-17-11-4-1-2-9-19(11)12/h1-2,4,9-10H,3,5-8H2,(H3,14,15,16)
InChIKeyPCUVYFXTGUSSLX-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.73
Rot. Bonds5

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

1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111465978) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111465978
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESN/C(=N\CCCc1nnc2ccccn12)NC1CC1
InChIInChI=1S/C13H18N6/c14-13(16-10-6-7-10)15-8-3-5-12-18-17-11-4-1-2-9-19(11)12/h1-2,4,9-10H,3,5-8H2,(H3,14,15,16)
InChIKeyPCUVYFXTGUSSLX-UHFFFAOYSA-N
XLogP0.73
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.73
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-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-prop-2-enyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 136683172
1-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111803061
2-hexyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033877
N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803023
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995497
tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465929
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-ethyl-3-(1-phenylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111992055
1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033881
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-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111465978) is 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is N/C(=N\CCCc1nnc2ccccn12)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is PCUVYFXTGUSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c14-13(16-10-6-7-10)15-8-3-5-12-18-17-11-4-1-2-9-19(11)12/h1-2,4,9-10H,3,5-8H2,(H3,14,15,16).
What are the key properties of 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 258.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111465978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).