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

C9H11BrN4O — CID 62395122

IUPAC2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(CBr)nn2)oc1C
InChIInChI=1S/C9H11BrN4O/c1-6-7(2)15-9(11-6)5-14-4-8(3-10)12-13-14/h4H,3,5H2,1-2H3
InChIKeyISHPMYDMFYRXLK-UHFFFAOYSA-N
MW271.12 g/mol
LogP1.83
Rot. Bonds3

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

2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 62395122) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID62395122
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(CBr)nn2)oc1C
InChIInChI=1S/C9H11BrN4O/c1-6-7(2)15-9(11-6)5-14-4-8(3-10)12-13-14/h4H,3,5H2,1-2H3
InChIKeyISHPMYDMFYRXLK-UHFFFAOYSA-N
XLogP1.83
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 62395122) is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(Cn2cc(CBr)nn2)oc1C.
What is the InChIKey of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is ISHPMYDMFYRXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-6-7(2)15-9(11-6)5-14-4-8(3-10)12-13-14/h4H,3,5H2,1-2H3.
What are the key properties of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 271.12 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 62395122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).