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

C13H11BrClN5O — CID 81449360

IUPAC2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCC(Br)c1cn(Cc2nnc(-c3ccccc3Cl)o2)nn1
InChIInChI=1S/C13H11BrClN5O/c1-8(14)11-6-20(19-16-11)7-12-17-18-13(21-12)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3
InChIKeyWWRCDWCONYMENE-UHFFFAOYSA-N
MW368.62 g/mol
LogP3.49
Rot. Bonds4

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

2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 81449360) has the molecular formula C13H11BrClN5O and a molecular weight of 368.62 g/mol. Its IUPAC name is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
PubChem CID81449360
Molecular FormulaC13H11BrClN5O
Molecular Weight368.62 g/mol
Exact Mass366.98
IUPAC Name2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCC(Br)c1cn(Cc2nnc(-c3ccccc3Cl)o2)nn1
InChIInChI=1S/C13H11BrClN5O/c1-8(14)11-6-20(19-16-11)7-12-17-18-13(21-12)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3
InChIKeyWWRCDWCONYMENE-UHFFFAOYSA-N
XLogP3.49
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 53.49
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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 62396005
2-(2-chlorophenyl)-5-(1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
CID 45029366
2-(2-chlorophenyl)-5-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30727885
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 62399332
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-ol
CID 112695503
2-[1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-yl]ethanol
CID 86790863
1-[1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazol-4-yl]ethanamine
CID 114419614
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
5,6-dichloro-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione
CID 43052720
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154
4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 81449598
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
CID 66214390

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (CID 81449360) is 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is CC(Br)c1cn(Cc2nnc(-c3ccccc3Cl)o2)nn1.
What is the InChIKey of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is WWRCDWCONYMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN5O/c1-8(14)11-6-20(19-16-11)7-12-17-18-13(21-12)9-4-2-3-5-10(9)15/h2-6,8H,7H2,1H3.
What are the key properties of 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 368.62 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 81449360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).