1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H30N6 — CID 111128015

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1nncn1C)NCC
InChIInChI=1S/C15H30N6/c1-5-8-9-13(6-2)10-17-15(16-7-3)18-11-14-20-19-12-21(14)4/h12-13H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyCQNRLAUOFJTDDK-UHFFFAOYSA-N
MW294.45 g/mol
LogP2.09
Rot. Bonds9

About 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111128015) has the molecular formula C15H30N6 and a molecular weight of 294.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111128015
Molecular FormulaC15H30N6
Molecular Weight294.45 g/mol
Exact Mass294.25
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCC(CC)CN/C(=N/Cc1nncn1C)NCC
InChIInChI=1S/C15H30N6/c1-5-8-9-13(6-2)10-17-15(16-7-3)18-11-14-20-19-12-21(14)4/h12-13H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyCQNRLAUOFJTDDK-UHFFFAOYSA-N
XLogP2.09
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.09
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-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111943751
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111127565
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111691571
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669
1-ethyl-3-[(5-methylthiophen-2-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111899201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111128015) is 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCC(CC)CN/C(=N/Cc1nncn1C)NCC.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is CQNRLAUOFJTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6/c1-5-8-9-13(6-2)10-17-15(16-7-3)18-11-14-20-19-12-21(14)4/h12-13H,5-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 294.45 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111128015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).