2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C16H13N5O3 — CID 26029231

IUPAC2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(COn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C16H13N5O3/c1-22-12-8-6-11(7-9-12)16-19-18-15(24-16)10-23-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3
InChIKeyQOPHKWOBEIYIJZ-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.12
Rot. Bonds5

About 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 26029231) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID26029231
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(COn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C16H13N5O3/c1-22-12-8-6-11(7-9-12)16-19-18-15(24-16)10-23-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3
InChIKeyQOPHKWOBEIYIJZ-UHFFFAOYSA-N
XLogP2.12
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 26029231) is 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(COn3nnc4ccccc43)o2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is QOPHKWOBEIYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-22-12-8-6-11(7-9-12)16-19-18-15(24-16)10-23-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3.
What are the key properties of 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 323.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 26029231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).