2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole

C13H11BrClN5O — CID 62396005

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C13H11BrClN5O/c14-6-5-9-7-20(19-16-9)8-12-17-18-13(21-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2
InChIKeyPFMQPLPISQEGKL-UHFFFAOYSA-N
MW368.62 g/mol
LogP2.97
Rot. Bonds5

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 62396005) has the molecular formula C13H11BrClN5O and a molecular weight of 368.62 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
PubChem CID62396005
Molecular FormulaC13H11BrClN5O
Molecular Weight368.62 g/mol
Exact Mass366.98
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C13H11BrClN5O/c14-6-5-9-7-20(19-16-9)8-12-17-18-13(21-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2
InChIKeyPFMQPLPISQEGKL-UHFFFAOYSA-N
XLogP2.97
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 52.97
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-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62394421
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 62399332
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 81449360
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
CID 62394240
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
2-(2-chlorophenyl)-5-(1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
CID 45029366
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 55071823
2-[1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-yl]ethanol
CID 86790863
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62401031
2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82159367
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole
CID 62394063
5,6-dichloro-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione
CID 43052720

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (CID 62396005) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is Clc1ccccc1-c1nnc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is PFMQPLPISQEGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN5O/c14-6-5-9-7-20(19-16-9)8-12-17-18-13(21-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 368.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62396005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).