1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H22N6 — CID 111065272

IUPAC1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1nncn1C
InChIInChI=1S/C15H22N6/c1-4-11-7-6-8-12(5-2)14(11)19-15(16)17-9-13-20-18-10-21(13)3/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17,19)
InChIKeyGPGVOSHXLILDHU-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.87
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111065272) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111065272
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1nncn1C
InChIInChI=1S/C15H22N6/c1-4-11-7-6-8-12(5-2)14(11)19-15(16)17-9-13-20-18-10-21(13)3/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17,19)
InChIKeyGPGVOSHXLILDHU-UHFFFAOYSA-N
XLogP1.87
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.87
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-(2,6-diethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066013
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
1-(2,6-diethylphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111072658
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 63177133
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111083636

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111065272) is 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/Cc1nncn1C.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is GPGVOSHXLILDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-4-11-7-6-8-12(5-2)14(11)19-15(16)17-9-13-20-18-10-21(13)3/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17,19).
What are the key properties of 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 286.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111065272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).