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

C16H18N6 — CID 111033847

IUPAC1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCc2nnc3ccccn23)c1
InChIInChI=1S/C16H18N6/c1-12-5-4-6-13(11-12)19-16(17)18-9-8-15-21-20-14-7-2-3-10-22(14)15/h2-7,10-11H,8-9H2,1H3,(H3,17,18,19)
InChIKeyCOFPHFOOVDUVEI-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.01
Rot. Bonds4

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

1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111033847) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111033847
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCc2nnc3ccccn23)c1
InChIInChI=1S/C16H18N6/c1-12-5-4-6-13(11-12)19-16(17)18-9-8-15-21-20-14-7-2-3-10-22(14)15/h2-7,10-11H,8-9H2,1H3,(H3,17,18,19)
InChIKeyCOFPHFOOVDUVEI-UHFFFAOYSA-N
XLogP2.01
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.01
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-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
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
1-(6-methylheptan-2-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033881
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031665
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-propan-2-yl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111802968
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111330718
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
CID 111026897
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111033847) is 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is Cc1cccc(N/C(N)=N/CCc2nnc3ccccn23)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is COFPHFOOVDUVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-12-5-4-6-13(11-12)19-16(17)18-9-8-15-21-20-14-7-2-3-10-22(14)15/h2-7,10-11H,8-9H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 294.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111033847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).