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

C15H10BrN5O — CID 127031994

IUPAC2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C15H10BrN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2
InChIKeyOPHHQBKXQLULEF-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.29
Rot. Bonds3

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

2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole (PubChem CID 127031994) has the molecular formula C15H10BrN5O and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole
PubChem CID127031994
Molecular FormulaC15H10BrN5O
Molecular Weight356.18 g/mol
Exact Mass355.01
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C15H10BrN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2
InChIKeyOPHHQBKXQLULEF-UHFFFAOYSA-N
XLogP3.29
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 127031113
CID 127031113
CID 127031114
CID 127031114
CID 127031942
CID 127031942
CID 76331235
CID 76331235
CID 162662876
CID 162662876
CID 162665048
CID 162665048
CID 162666887
CID 162666887
CID 4366078
CID 4366078
CID 86233364
CID 86233364
CID 127031425
CID 127031425
CID 127031996
CID 127031996
CID 127031997
CID 127031997

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole (CID 127031994) is 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole is Brc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole?
The InChIKey is OPHHQBKXQLULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole has a molecular weight of 356.18 g/mol, XLogP of 3.29, 3 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-(3-bromophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127031994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).