2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole

C16H13N5O — CID 127031942

IUPAC2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C16H13N5O/c1-2-6-12(7-3-1)10-15-18-19-16(22-15)11-21-14-9-5-4-8-13(14)17-20-21/h1-9H,10-11H2
InChIKeyHDLBFNZLZQTJLA-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.45
Rot. Bonds4

About 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole

2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole (PubChem CID 127031942) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole
PubChem CID127031942
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIInChI=1S/C16H13N5O/c1-2-6-12(7-3-1)10-15-18-19-16(22-15)11-21-14-9-5-4-8-13(14)17-20-21/h1-9H,10-11H2
InChIKeyHDLBFNZLZQTJLA-UHFFFAOYSA-N
XLogP2.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole (CID 127031942) is 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole is c1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole?
The InChIKey is HDLBFNZLZQTJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-2-6-12(7-3-1)10-15-18-19-16(22-15)11-21-14-9-5-4-8-13(14)17-20-21/h1-9H,10-11H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole has a molecular weight of 291.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-5-benzyl-1,3,4-oxadiazole is sourced from PubChem (CID 127031942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).