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

C11H16BrN5O — CID 62394066

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C11H16BrN5O/c1-11(2,3)10-15-14-9(18-10)7-17-6-8(4-5-12)13-16-17/h6H,4-5,7H2,1-3H3
InChIKeyIKADQJZUOJSVAE-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.94
Rot. Bonds4

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 62394066) has the molecular formula C11H16BrN5O and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
PubChem CID62394066
Molecular FormulaC11H16BrN5O
Molecular Weight314.19 g/mol
Exact Mass313.05
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C11H16BrN5O/c1-11(2,3)10-15-14-9(18-10)7-17-6-8(4-5-12)13-16-17/h6H,4-5,7H2,1-3H3
InChIKeyIKADQJZUOJSVAE-UHFFFAOYSA-N
XLogP1.94
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole (CID 62394066) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole is CC(C)(C)c1nnc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is IKADQJZUOJSVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O/c1-11(2,3)10-15-14-9(18-10)7-17-6-8(4-5-12)13-16-17/h6H,4-5,7H2,1-3H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 314.19 g/mol, XLogP of 1.94, 4 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-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 62394066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).