3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

C12H11BrN4O2 — CID 55071636

IUPAC3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESBrCCc1cn(Cc2cc(-c3ccco3)on2)nn1
InChIInChI=1S/C12H11BrN4O2/c13-4-3-9-7-17(16-14-9)8-10-6-12(19-15-10)11-2-1-5-18-11/h1-2,5-7H,3-4,8H2
InChIKeyBNFNAKGJFRDCRJ-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.51
Rot. Bonds5

About 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (PubChem CID 55071636) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
PubChem CID55071636
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESBrCCc1cn(Cc2cc(-c3ccco3)on2)nn1
InChIInChI=1S/C12H11BrN4O2/c13-4-3-9-7-17(16-14-9)8-10-6-12(19-15-10)11-2-1-5-18-11/h1-2,5-7H,3-4,8H2
InChIKeyBNFNAKGJFRDCRJ-UHFFFAOYSA-N
XLogP2.51
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.51
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

3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 62394056
N-[[1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192964
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine
CID 7060533
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 62401201
5-bromo-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]pyridin-2-one
CID 26685597
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 53398902
4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole
CID 62393343
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
CID 79261155
3-[[5-(2-chlorophenyl)tetrazol-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8685721
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-methylmethanamine
CID 7537518
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (CID 55071636) is 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is BrCCc1cn(Cc2cc(-c3ccco3)on2)nn1.
What is the InChIKey of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is BNFNAKGJFRDCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-4-3-9-7-17(16-14-9)8-10-6-12(19-15-10)11-2-1-5-18-11/h1-2,5-7H,3-4,8H2.
What are the key properties of 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 323.15 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 55071636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).