methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate

C11H17N3O4 — CID 101345848

IUPACmethyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
SMILESCCOC(=O)CCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C11H17N3O4/c1-3-18-10(15)6-4-5-7-14-8-9(12-13-14)11(16)17-2/h8H,3-7H2,1-2H3
InChIKeyDYKVTBPXEWIOSN-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.80
Rot. Bonds7

About methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate

methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate (PubChem CID 101345848) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
PubChem CID101345848
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
SMILESCCOC(=O)CCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C11H17N3O4/c1-3-18-10(15)6-4-5-7-14-8-9(12-13-14)11(16)17-2/h8H,3-7H2,1-2H3
InChIKeyDYKVTBPXEWIOSN-UHFFFAOYSA-N
XLogP0.80
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(5-ethoxy-5-oxopentyl)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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate (CID 101345848) is methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate is CCOC(=O)CCCCn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate?
The InChIKey is DYKVTBPXEWIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-18-10(15)6-4-5-7-14-8-9(12-13-14)11(16)17-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate?
methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate is sourced from PubChem (CID 101345848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).