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

C12H11BrClN5O — CID 110167704

IUPAC3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncn(Cc2nc(-c3ccc(Br)cc3)no2)n1.Cl
InChIInChI=1S/C12H10BrN5O.ClH/c1-8-14-7-18(16-8)6-11-15-12(17-19-11)9-2-4-10(13)5-3-9;/h2-5,7H,6H2,1H3;1H
InChIKeyOFJLVFPJOUVPHY-UHFFFAOYSA-N
MW356.61 g/mol
LogP2.87
Rot. Bonds3

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

3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 110167704) has the molecular formula C12H11BrClN5O and a molecular weight of 356.61 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID110167704
Molecular FormulaC12H11BrClN5O
Molecular Weight356.61 g/mol
Exact Mass354.98
IUPAC Name3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncn(Cc2nc(-c3ccc(Br)cc3)no2)n1.Cl
InChIInChI=1S/C12H10BrN5O.ClH/c1-8-14-7-18(16-8)6-11-15-12(17-19-11)9-2-4-10(13)5-3-9;/h2-5,7H,6H2,1H3;1H
InChIKeyOFJLVFPJOUVPHY-UHFFFAOYSA-N
XLogP2.87
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18776288
5-[(3-methylpyrazol-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 19324446
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 62401990
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 4038085
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
6-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 30850166
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344754
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 43927514
4-bromo-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835920

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride (CID 110167704) is 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride is Cc1ncn(Cc2nc(-c3ccc(Br)cc3)no2)n1.Cl.
What is the InChIKey of 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OFJLVFPJOUVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O.ClH/c1-8-14-7-18(16-8)6-11-15-12(17-19-11)9-2-4-10(13)5-3-9;/h2-5,7H,6H2,1H3;1H.
What are the key properties of 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride?
3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 356.61 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 110167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).