ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate

C10H15N3O3 — CID 63381375

IUPACethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(14)9-11-8(12-13-9)7-3-5-15-6-4-7/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyUZEVLKRDOBQFSX-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.88
Rot. Bonds3

About ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381375) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381375
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(14)9-11-8(12-13-9)7-3-5-15-6-4-7/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyUZEVLKRDOBQFSX-UHFFFAOYSA-N
XLogP0.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate (CID 63381375) is ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCOCC2)n1.
What is the InChIKey of ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is UZEVLKRDOBQFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-16-10(14)9-11-8(12-13-9)7-3-5-15-6-4-7/h7H,2-6H2,1H3,(H,11,12,13).
What are the key properties of ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(oxan-4-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).