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

C10H14ClN5O — CID 55067338

IUPAC2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CCl)nn2)o1
InChIInChI=1S/C10H14ClN5O/c1-10(2,3)9-14-13-8(17-9)6-16-5-7(4-11)12-15-16/h5H,4,6H2,1-3H3
InChIKeyVQFWVCINZOHCGF-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.75
Rot. Bonds3

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

2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 55067338) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID55067338
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(Cn2cc(CCl)nn2)o1
InChIInChI=1S/C10H14ClN5O/c1-10(2,3)9-14-13-8(17-9)6-16-5-7(4-11)12-15-16/h5H,4,6H2,1-3H3
InChIKeyVQFWVCINZOHCGF-UHFFFAOYSA-N
XLogP1.75
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.75
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-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole (CID 55067338) is 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(Cn2cc(CCl)nn2)o1.
What is the InChIKey of 2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is VQFWVCINZOHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/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-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 255.71 g/mol, XLogP of 1.75, 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-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55067338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).