1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine

C11H20N6 — CID 122125627

IUPAC1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
SMILESCCn1nc(C)c(C/N=C(\N)NC2CCC2)n1
InChIInChI=1S/C11H20N6/c1-3-17-15-8(2)10(16-17)7-13-11(12)14-9-5-4-6-9/h9H,3-7H2,1-2H3,(H3,12,13,14)
InChIKeyZBDJYXXYOAWNBQ-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.56
Rot. Bonds4

About 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine

1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine (PubChem CID 122125627) has the molecular formula C11H20N6 and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
PubChem CID122125627
Molecular FormulaC11H20N6
Molecular Weight236.32 g/mol
Exact Mass236.17
IUPAC Name1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
SMILESCCn1nc(C)c(C/N=C(\N)NC2CCC2)n1
InChIInChI=1S/C11H20N6/c1-3-17-15-8(2)10(16-17)7-13-11(12)14-9-5-4-6-9/h9H,3-7H2,1-2H3,(H3,12,13,14)
InChIKeyZBDJYXXYOAWNBQ-UHFFFAOYSA-N
XLogP0.56
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine (CID 122125627) is 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine is CCn1nc(C)c(C/N=C(\N)NC2CCC2)n1.
What is the InChIKey of 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The InChIKey is ZBDJYXXYOAWNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6/c1-3-17-15-8(2)10(16-17)7-13-11(12)14-9-5-4-6-9/h9H,3-7H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine has a molecular weight of 236.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine is sourced from PubChem (CID 122125627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).