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

C11H22N6 — CID 122125641

IUPAC1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1nn(CC)nc1C
InChIInChI=1S/C11H22N6/c1-5-8(3)14-11(12)13-7-10-9(4)15-17(6-2)16-10/h8H,5-7H2,1-4H3,(H3,12,13,14)
InChIKeyRBFYZRCWHMTIBQ-UHFFFAOYSA-N
MW238.34 g/mol
LogP0.81
Rot. Bonds5

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

1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine (PubChem CID 122125641) has the molecular formula C11H22N6 and a molecular weight of 238.34 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
PubChem CID122125641
Molecular FormulaC11H22N6
Molecular Weight238.34 g/mol
Exact Mass238.19
IUPAC Name1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/Cc1nn(CC)nc1C
InChIInChI=1S/C11H22N6/c1-5-8(3)14-11(12)13-7-10-9(4)15-17(6-2)16-10/h8H,5-7H2,1-4H3,(H3,12,13,14)
InChIKeyRBFYZRCWHMTIBQ-UHFFFAOYSA-N
XLogP0.81
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.81
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-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine (CID 122125641) is 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine is CCC(C)N/C(N)=N/Cc1nn(CC)nc1C.
What is the InChIKey of 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
The InChIKey is RBFYZRCWHMTIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6/c1-5-8(3)14-11(12)13-7-10-9(4)15-17(6-2)16-10/h8H,5-7H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine?
1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine has a molecular weight of 238.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(2-ethyl-5-methyltriazol-4-yl)methyl]guanidine is sourced from PubChem (CID 122125641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).