1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C17H28N6 — CID 111033881

IUPAC1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1nnc2ccccn12
InChIInChI=1S/C17H28N6/c1-13(2)7-6-8-14(3)20-17(18)19-11-10-16-22-21-15-9-4-5-12-23(15)16/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyQQFAXXVEWRSUHU-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.39
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111033881) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111033881
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1nnc2ccccn12
InChIInChI=1S/C17H28N6/c1-13(2)7-6-8-14(3)20-17(18)19-11-10-16-22-21-15-9-4-5-12-23(15)16/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyQQFAXXVEWRSUHU-UHFFFAOYSA-N
XLogP2.39
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-methyl-1-(6-methylheptan-2-yl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761664
1-butan-2-yl-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110945494
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
1-ethyl-2-(7-methyloctyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111204778
1-tert-butyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111803058
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
2-(2-methylpropyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111802991
1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033847
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111033881) is 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CC(C)CCCC(C)N/C(N)=N/CCc1nnc2ccccn12.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is QQFAXXVEWRSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-13(2)7-6-8-14(3)20-17(18)19-11-10-16-22-21-15-9-4-5-12-23(15)16/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111033881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).