1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C13H26N6 — CID 111891631

IUPAC1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1nncn1CC
InChIInChI=1S/C13H26N6/c1-5-11(6-2)8-15-13(14-4)16-9-12-18-17-10-19(12)7-3/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyJPPJFFCJZPVRCR-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.40
Rot. Bonds7

About 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111891631) has the molecular formula C13H26N6 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111891631
Molecular FormulaC13H26N6
Molecular Weight266.39 g/mol
Exact Mass266.22
IUPAC Name1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1nncn1CC
InChIInChI=1S/C13H26N6/c1-5-11(6-2)8-15-13(14-4)16-9-12-18-17-10-19(12)7-3/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyJPPJFFCJZPVRCR-UHFFFAOYSA-N
XLogP1.40
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 51.40
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110966317
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111011051
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935967
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935966
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256113
1-[(2-ethoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111881755
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320580

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111891631) is 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is CCC(CC)CN/C(=N\C)NCc1nncn1CC.
What is the InChIKey of 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is JPPJFFCJZPVRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6/c1-5-11(6-2)8-15-13(14-4)16-9-12-18-17-10-19(12)7-3/h10-11H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 266.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).