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

C7H8BrN5O — CID 130566535

IUPAC3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2nncc2CBr)no1
InChIInChI=1S/C7H8BrN5O/c1-5-10-7(11-14-5)4-13-6(2-8)3-9-12-13/h3H,2,4H2,1H3
InChIKeyYCBCIAYRZZJMGK-UHFFFAOYSA-N
MW258.08 g/mol
LogP0.91
Rot. Bonds3

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

3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 130566535) has the molecular formula C7H8BrN5O and a molecular weight of 258.08 g/mol. Its IUPAC name is 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID130566535
Molecular FormulaC7H8BrN5O
Molecular Weight258.08 g/mol
Exact Mass256.99
IUPAC Name3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2nncc2CBr)no1
InChIInChI=1S/C7H8BrN5O/c1-5-10-7(11-14-5)4-13-6(2-8)3-9-12-13/h3H,2,4H2,1H3
InChIKeyYCBCIAYRZZJMGK-UHFFFAOYSA-N
XLogP0.91
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 50.91
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-(3-benzyltriazol-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 138034530
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propyltriazol-4-amine
CID 114222902
ethane;(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 143984808
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62054389
3-[(4,5-dimethylimidazol-1-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 115624837
5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 130566629
[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanol
CID 62402205
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 106405394
5-methyl-3-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 47014414
5-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 115773544
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055915

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 130566535) is 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2nncc2CBr)no1.
What is the InChIKey of 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is YCBCIAYRZZJMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN5O/c1-5-10-7(11-14-5)4-13-6(2-8)3-9-12-13/h3H,2,4H2,1H3.
What are the key properties of 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 258.08 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(bromomethyl)triazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 130566535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).