ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate

C15H27N3O2 — CID 103108138

IUPACethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCCCCCn1nnc(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C15H27N3O2/c1-5-7-8-9-10-18-13(11-12(3)4)14(16-17-18)15(19)20-6-2/h12H,5-11H2,1-4H3
InChIKeyWFOPUFQRGZIQBD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.23
Rot. Bonds9

About ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108138) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108138
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCCCCCn1nnc(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C15H27N3O2/c1-5-7-8-9-10-18-13(11-12(3)4)14(16-17-18)15(19)20-6-2/h12H,5-11H2,1-4H3
InChIKeyWFOPUFQRGZIQBD-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate 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

ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108138) is ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate is CCCCCCn1nnc(C(=O)OCC)c1CC(C)C.
What is the InChIKey of ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is WFOPUFQRGZIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-7-8-9-10-18-13(11-12(3)4)14(16-17-18)15(19)20-6-2/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).