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

C14H22N6 — CID 111803058

IUPAC1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCCc1nnc2ccccn12
InChIInChI=1S/C14H22N6/c1-14(2,3)17-13(15)16-9-6-8-12-19-18-11-7-4-5-10-20(11)12/h4-5,7,10H,6,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyFKWCZIXLJHQLFB-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.36
Rot. Bonds4

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

1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111803058) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
PubChem CID111803058
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC Name1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCCc1nnc2ccccn12
InChIInChI=1S/C14H22N6/c1-14(2,3)17-13(15)16-9-6-8-12-19-18-11-7-4-5-10-20(11)12/h4-5,7,10H,6,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyFKWCZIXLJHQLFB-UHFFFAOYSA-N
XLogP1.36
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.36
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-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
1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033847
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
2-(2-methylpropyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111802991
N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803023
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111803058) is 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CC(C)(C)N/C(N)=N/CCCc1nnc2ccccn12.
What is the InChIKey of 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
The InChIKey is FKWCZIXLJHQLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-14(2,3)17-13(15)16-9-6-8-12-19-18-11-7-4-5-10-20(11)12/h4-5,7,10H,6,8-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?
1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 274.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111803058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).