2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C12H10BrN5O — CID 55071823

IUPAC2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrCc1cn(Cc2nnc(-c3ccccc3)o2)nn1
InChIInChI=1S/C12H10BrN5O/c13-6-10-7-18(17-14-10)8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyKROVCIXXTKYYET-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.27
Rot. Bonds4

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

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 55071823) has the molecular formula C12H10BrN5O and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID55071823
Molecular FormulaC12H10BrN5O
Molecular Weight320.15 g/mol
Exact Mass319.01
IUPAC Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrCc1cn(Cc2nnc(-c3ccccc3)o2)nn1
InChIInChI=1S/C12H10BrN5O/c13-6-10-7-18(17-14-10)8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyKROVCIXXTKYYET-UHFFFAOYSA-N
XLogP2.27
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.27
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-phenyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-amine
CID 79531091
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 55071824
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
2-[1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]triazol-4-yl]ethanamine
CID 116641871
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-tert-butyl-1,3,4-oxadiazole
CID 62400109
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 62399332
2-[1-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]triazol-4-yl]ethanamine
CID 116641747
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
CID 62394240
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
N-[(1-benzyltriazol-4-yl)methyl]-2-(5-phenyl-1,3,4-oxadiazol-2-yl)aniline
CID 134811851
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 55071823) is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is BrCc1cn(Cc2nnc(-c3ccccc3)o2)nn1.
What is the InChIKey of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KROVCIXXTKYYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O/c13-6-10-7-18(17-14-10)8-11-15-16-12(19-11)9-4-2-1-3-5-9/h1-5,7H,6,8H2.
What are the key properties of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 320.15 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 55071823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).