ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate

C10H15N3O3 — CID 70345133

IUPACethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate
SMILESCCOC(=O)CC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)6-8(14)4-3-5-9-11-7-12-13-9/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyBRVXJTVHCCXCOT-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.65
Rot. Bonds7

About ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate

ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate (PubChem CID 70345133) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate
PubChem CID70345133
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate
SMILESCCOC(=O)CC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)6-8(14)4-3-5-9-11-7-12-13-9/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyBRVXJTVHCCXCOT-UHFFFAOYSA-N
XLogP0.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate 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 ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate?
The IUPAC name of ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate (CID 70345133) is ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate.
What is the SMILES notation for ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate?
The canonical SMILES for ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate is CCOC(=O)CC(=O)CCCc1ncn[nH]1.
What is the InChIKey of ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate?
The InChIKey is BRVXJTVHCCXCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-16-10(15)6-8(14)4-3-5-9-11-7-12-13-9/h7H,2-6H2,1H3,(H,11,12,13).
What are the key properties of ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate?
ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate has a molecular weight of 225.25 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate is sourced from PubChem (CID 70345133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).