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

C11H16ClN5O — CID 81450000

IUPAC2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(Cl)c1cn(Cc2nnc(C(C)(C)C)o2)nn1
InChIInChI=1S/C11H16ClN5O/c1-7(12)8-5-17(16-13-8)6-9-14-15-10(18-9)11(2,3)4/h5,7H,6H2,1-4H3
InChIKeyNUELJWPUZWMOGH-UHFFFAOYSA-N
MW269.74 g/mol
LogP2.31
Rot. Bonds3

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

2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 81450000) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID81450000
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(Cl)c1cn(Cc2nnc(C(C)(C)C)o2)nn1
InChIInChI=1S/C11H16ClN5O/c1-7(12)8-5-17(16-13-8)6-9-14-15-10(18-9)11(2,3)4/h5,7H,6H2,1-4H3
InChIKeyNUELJWPUZWMOGH-UHFFFAOYSA-N
XLogP2.31
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 52.31
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-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]ethanol
CID 81444773
1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229633
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
CID 62400109
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62060734
2-amino-3-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116734983
4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
CID 83182389
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
CID 81448466
1-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]ethanol
CID 81444577
5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 81450014
2-[(4-tert-butyltriazol-1-yl)methyl]-5-methyl-1,3,4-oxadiazole
CID 151115494
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
CID 131003112

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (CID 81450000) is 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is CC(Cl)c1cn(Cc2nnc(C(C)(C)C)o2)nn1.
What is the InChIKey of 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is NUELJWPUZWMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-7(12)8-5-17(16-13-8)6-9-14-15-10(18-9)11(2,3)4/h5,7H,6H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 269.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 81450000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).