(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone

C12H19N3O3 — CID 114213083

IUPAC(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone
SMILESCCOC1(C(=O)c2cnnn2CC)CCOCC1
InChIInChI=1S/C12H19N3O3/c1-3-15-10(9-13-14-15)11(16)12(18-4-2)5-7-17-8-6-12/h9H,3-8H2,1-2H3
InChIKeyXBPFKKHIGAWNFT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.07
Rot. Bonds5

About (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone

(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone (PubChem CID 114213083) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone
PubChem CID114213083
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone
SMILESCCOC1(C(=O)c2cnnn2CC)CCOCC1
InChIInChI=1S/C12H19N3O3/c1-3-15-10(9-13-14-15)11(16)12(18-4-2)5-7-17-8-6-12/h9H,3-8H2,1-2H3
InChIKeyXBPFKKHIGAWNFT-UHFFFAOYSA-N
XLogP1.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone?
The IUPAC name of (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone (CID 114213083) is (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone.
What is the SMILES notation for (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone?
The canonical SMILES for (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone is CCOC1(C(=O)c2cnnn2CC)CCOCC1.
What is the InChIKey of (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone?
The InChIKey is XBPFKKHIGAWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-15-10(9-13-14-15)11(16)12(18-4-2)5-7-17-8-6-12/h9H,3-8H2,1-2H3.
What are the key properties of (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone?
(4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone has a molecular weight of 253.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyoxan-4-yl)-(3-ethyltriazol-4-yl)methanone is sourced from PubChem (CID 114213083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).