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

C16H12BrN5O — CID 127031113

IUPAC2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
SMILESBrc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C16H12BrN5O/c17-12-5-3-4-11(8-12)9-15-19-20-16(23-15)10-22-14-7-2-1-6-13(14)18-21-22/h1-8H,9-10H2
InChIKeyQTECPMMUJBSGJI-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.22
Rot. Bonds4

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

2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 127031113) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
PubChem CID127031113
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
SMILESBrc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C16H12BrN5O/c17-12-5-3-4-11(8-12)9-15-19-20-16(23-15)10-22-14-7-2-1-6-13(14)18-21-22/h1-8H,9-10H2
InChIKeyQTECPMMUJBSGJI-UHFFFAOYSA-N
XLogP3.22
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.22
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-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole (CID 127031113) is 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole is Brc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is QTECPMMUJBSGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O/c17-12-5-3-4-11(8-12)9-15-19-20-16(23-15)10-22-14-7-2-1-6-13(14)18-21-22/h1-8H,9-10H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 370.21 g/mol, XLogP of 3.22, 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-[(3-bromophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 127031113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).