ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate

C11H17N3O3 — CID 70345028

IUPACethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate
SMILESCCOC(=O)CC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C11H17N3O3/c1-2-17-11(16)7-9(15)5-3-4-6-10-12-8-13-14-10/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyBBARQRXCGWJKCP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.04
Rot. Bonds8

About ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate

ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate (PubChem CID 70345028) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate.

Molecular Properties

Compound Nameethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate
PubChem CID70345028
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate
SMILESCCOC(=O)CC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C11H17N3O3/c1-2-17-11(16)7-9(15)5-3-4-6-10-12-8-13-14-10/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyBBARQRXCGWJKCP-UHFFFAOYSA-N
XLogP1.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate?
The IUPAC name of ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate (CID 70345028) is ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate.
What is the SMILES notation for ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate?
The canonical SMILES for ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate is CCOC(=O)CC(=O)CCCCc1ncn[nH]1.
What is the InChIKey of ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate?
The InChIKey is BBARQRXCGWJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-17-11(16)7-9(15)5-3-4-6-10-12-8-13-14-10/h8H,2-7H2,1H3,(H,12,13,14).
What are the key properties of ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate?
ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate has a molecular weight of 239.27 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate is sourced from PubChem (CID 70345028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).