3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one

C18H15N5O2 — CID 9354090

IUPAC3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C18H15N5O2/c1-2-12-7-9-13(10-8-12)17-19-16(25-21-17)11-23-18(24)14-5-3-4-6-15(14)20-22-23/h3-10H,2,11H2,1H3
InChIKeyYJRSPTAELZELSO-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.45
Rot. Bonds4

About 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9354090) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9354090
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCCc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C18H15N5O2/c1-2-12-7-9-13(10-8-12)17-19-16(25-21-17)11-23-18(24)14-5-3-4-6-15(14)20-22-23/h3-10H,2,11H2,1H3
InChIKeyYJRSPTAELZELSO-UHFFFAOYSA-N
XLogP2.45
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9354090) is 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one is CCc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1.
What is the InChIKey of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YJRSPTAELZELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-12-7-9-13(10-8-12)17-19-16(25-21-17)11-23-18(24)14-5-3-4-6-15(14)20-22-23/h3-10H,2,11H2,1H3.
What are the key properties of 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 333.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).