[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate

C18H15N3O4 — CID 570163

IUPAC[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate
SMILESO=C(OCc1n[nH]c(COC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(13-7-3-1-4-8-13)24-11-15-19-16(21-20-15)12-25-18(23)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,21)
InChIKeySZSKMUOSHSDLAZ-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.52
Rot. Bonds6

About [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate

[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate (PubChem CID 570163) has the molecular formula C18H15N3O4 and a molecular weight of 337.33 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate
PubChem CID570163
Molecular FormulaC18H15N3O4
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate
SMILESO=C(OCc1n[nH]c(COC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(13-7-3-1-4-8-13)24-11-15-19-16(21-20-15)12-25-18(23)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,21)
InChIKeySZSKMUOSHSDLAZ-UHFFFAOYSA-N
XLogP2.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate?
The IUPAC name of [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate (CID 570163) is [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate is O=C(OCc1n[nH]c(COC(=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate?
The InChIKey is SZSKMUOSHSDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(13-7-3-1-4-8-13)24-11-15-19-16(21-20-15)12-25-18(23)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20,21).
What are the key properties of [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate?
[3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate has a molecular weight of 337.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-1H-1,2,4-triazol-5-yl]methyl benzoate is sourced from PubChem (CID 570163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).