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

C10H14BrN5O — CID 62400109

IUPAC2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CBr)nn2)o1
InChIInChI=1S/C10H14BrN5O/c1-10(2,3)9-14-13-8(17-9)6-16-5-7(4-11)12-15-16/h5H,4,6H2,1-3H3
InChIKeyPDSTXVBUFJHCOJ-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.90
Rot. Bonds3

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

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 62400109) has the molecular formula C10H14BrN5O and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
PubChem CID62400109
Molecular FormulaC10H14BrN5O
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CBr)nn2)o1
InChIInChI=1S/C10H14BrN5O/c1-10(2,3)9-14-13-8(17-9)6-16-5-7(4-11)12-15-16/h5H,4,6H2,1-3H3
InChIKeyPDSTXVBUFJHCOJ-UHFFFAOYSA-N
XLogP1.90
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116734983
1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]ethanol
CID 81444773
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62060734
2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 81450000
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 55071823
1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229633
4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
CID 62402145
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(bromomethyl)-1-ethyltriazole
CID 62400485
2-[(4-tert-butyltriazol-1-yl)methyl]-5-methyl-1,3,4-oxadiazole
CID 151115494
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 55071824
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 39060063

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole (CID 62400109) is 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole is CC(C)(C)c1nnc(Cn2cc(CBr)nn2)o1.
What is the InChIKey of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is PDSTXVBUFJHCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O/c1-10(2,3)9-14-13-8(17-9)6-16-5-7(4-11)12-15-16/h5H,4,6H2,1-3H3.
What are the key properties of 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole?
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 300.16 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 62400109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).