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

C11H22N6 — CID 111701393

IUPAC2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCn1cnnc1CC
InChIInChI=1S/C11H22N6/c1-3-5-6-13-11(12)14-7-8-17-9-15-16-10(17)4-2/h9H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeyYOTMCWHEOLBOCH-UHFFFAOYSA-N
MW238.34 g/mol
LogP0.54
Rot. Bonds7

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

2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111701393) has the molecular formula C11H22N6 and a molecular weight of 238.34 g/mol. Its IUPAC name is 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111701393
Molecular FormulaC11H22N6
Molecular Weight238.34 g/mol
Exact Mass238.19
IUPAC Name2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCn1cnnc1CC
InChIInChI=1S/C11H22N6/c1-3-5-6-13-11(12)14-7-8-17-9-15-16-10(17)4-2/h9H,3-8H2,1-2H3,(H3,12,13,14)
InChIKeyYOTMCWHEOLBOCH-UHFFFAOYSA-N
XLogP0.54
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.54
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'}

Analyze 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111822187
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512077
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512598
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
N-tert-butyl-2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111518447
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111513839
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111511134

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111701393) is 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCCC/N=C(\N)NCCn1cnnc1CC.
What is the InChIKey of 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is YOTMCWHEOLBOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6/c1-3-5-6-13-11(12)14-7-8-17-9-15-16-10(17)4-2/h9H,3-8H2,1-2H3,(H3,12,13,14).
What are the key properties of 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 238.34 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111701393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).