methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate

C16H19N3O4 — CID 166292992

IUPACmethyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate
SMILESCCOC(=O)C(C)n1cc(Cc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H19N3O4/c1-4-23-15(20)11(2)19-10-14(17-18-19)9-12-5-7-13(8-6-12)16(21)22-3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyRYZMCRFAVOQYRW-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate

methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate (PubChem CID 166292992) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate
PubChem CID166292992
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate
SMILESCCOC(=O)C(C)n1cc(Cc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H19N3O4/c1-4-23-15(20)11(2)19-10-14(17-18-19)9-12-5-7-13(8-6-12)16(21)22-3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyRYZMCRFAVOQYRW-UHFFFAOYSA-N
XLogP1.78
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate (CID 166292992) is methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate is CCOC(=O)C(C)n1cc(Cc2ccc(C(=O)OC)cc2)nn1.
What is the InChIKey of methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate?
The InChIKey is RYZMCRFAVOQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-23-15(20)11(2)19-10-14(17-18-19)9-12-5-7-13(8-6-12)16(21)22-3/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate?
methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate has a molecular weight of 317.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1-ethoxy-1-oxopropan-2-yl)triazol-4-yl]methyl]benzoate is sourced from PubChem (CID 166292992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).