2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate

C14H11N3O4 — CID 3242630

IUPAC2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCn1cncn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H11N3O4/c18-13(20-6-5-17-9-15-8-16-17)11-7-10-3-1-2-4-12(10)21-14(11)19/h1-4,7-9H,5-6H2
InChIKeyULFKRZNYZOEEAO-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.24
Rot. Bonds4

About 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate

2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate (PubChem CID 3242630) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate
PubChem CID3242630
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCn1cncn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H11N3O4/c18-13(20-6-5-17-9-15-8-16-17)11-7-10-3-1-2-4-12(10)21-14(11)19/h1-4,7-9H,5-6H2
InChIKeyULFKRZNYZOEEAO-UHFFFAOYSA-N
XLogP1.24
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate (CID 3242630) is 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate is O=C(OCCn1cncn1)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate?
The InChIKey is ULFKRZNYZOEEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-13(20-6-5-17-9-15-8-16-17)11-7-10-3-1-2-4-12(10)21-14(11)19/h1-4,7-9H,5-6H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate?
2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3242630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).