ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate

C16H19N3O4 — CID 169401626

IUPACethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H19N3O4/c1-2-22-16(20)15-14(17-19-18-15)11-3-5-12(6-4-11)23-13-7-9-21-10-8-13/h3-6,13H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyAWASUJKEGCGQSO-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.21
Rot. Bonds5

About ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401626) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401626
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H19N3O4/c1-2-22-16(20)15-14(17-19-18-15)11-3-5-12(6-4-11)23-13-7-9-21-10-8-13/h3-6,13H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyAWASUJKEGCGQSO-UHFFFAOYSA-N
XLogP2.21
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate (CID 169401626) is ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is AWASUJKEGCGQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-22-16(20)15-14(17-19-18-15)11-3-5-12(6-4-11)23-13-7-9-21-10-8-13/h3-6,13H,2,7-10H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(oxan-4-yloxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).