2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole

C12H9BrClN5O — CID 62399332

IUPAC2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESClCc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1
InChIInChI=1S/C12H9BrClN5O/c13-10-4-2-1-3-9(10)12-17-16-11(20-12)7-19-6-8(5-14)15-18-19/h1-4,6H,5,7H2
InChIKeyNIAZXFMRQOSORH-UHFFFAOYSA-N
MW354.60 g/mol
LogP2.88
Rot. Bonds4

About 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 62399332) has the molecular formula C12H9BrClN5O and a molecular weight of 354.60 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID62399332
Molecular FormulaC12H9BrClN5O
Molecular Weight354.60 g/mol
Exact Mass352.97
IUPAC Name2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESClCc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1
InChIInChI=1S/C12H9BrClN5O/c13-10-4-2-1-3-9(10)12-17-16-11(20-12)7-19-6-8(5-14)15-18-19/h1-4,6H,5,7H2
InChIKeyNIAZXFMRQOSORH-UHFFFAOYSA-N
XLogP2.88
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
CID 66214390
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 62396005
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 55071823
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 81449360
5-bromo-1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin-2-one
CID 17485725
2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82160241
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-chloroaniline
CID 43236759
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
CID 62394240
2-(2-bromophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643063
2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30872121
2-(3-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 107949600
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 39040407

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (CID 62399332) is 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is ClCc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is NIAZXFMRQOSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN5O/c13-10-4-2-1-3-9(10)12-17-16-11(20-12)7-19-6-8(5-14)15-18-19/h1-4,6H,5,7H2.
What are the key properties of 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 354.60 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 62399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).