1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C12H24N6 — CID 111510340

IUPAC1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)C
InChIInChI=1S/C12H24N6/c1-4-13-12(17-11(2)3)14-7-5-6-8-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyLJHMYLVMZXJGAH-UHFFFAOYSA-N
MW252.37 g/mol
LogP1.02
Rot. Bonds7

About 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111510340) has the molecular formula C12H24N6 and a molecular weight of 252.37 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111510340
Molecular FormulaC12H24N6
Molecular Weight252.37 g/mol
Exact Mass252.21
IUPAC Name1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)C
InChIInChI=1S/C12H24N6/c1-4-13-12(17-11(2)3)14-7-5-6-8-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyLJHMYLVMZXJGAH-UHFFFAOYSA-N
XLogP1.02
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515382
1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985353
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111518649
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111510340) is 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)NC(C)C.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is LJHMYLVMZXJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6/c1-4-13-12(17-11(2)3)14-7-5-6-8-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 252.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111510340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).