tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate

C7H10BrN3O2 — CID 163208955

IUPACtert-butyl 5-bromo-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncnc1Br
InChIInChI=1S/C7H10BrN3O2/c1-7(2,3)13-6(12)11-5(8)9-4-10-11/h4H,1-3H3
InChIKeyOTGPTSLMPCLDEE-UHFFFAOYSA-N
MW248.08 g/mol
LogP1.82
Rot. Bonds

About tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate

tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate (PubChem CID 163208955) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1,2,4-triazole-1-carboxylate
PubChem CID163208955
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Nametert-butyl 5-bromo-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncnc1Br
InChIInChI=1S/C7H10BrN3O2/c1-7(2,3)13-6(12)11-5(8)9-4-10-11/h4H,1-3H3
InChIKeyOTGPTSLMPCLDEE-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate (CID 163208955) is tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1ncnc1Br.
What is the InChIKey of tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate?
The InChIKey is OTGPTSLMPCLDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c1-7(2,3)13-6(12)11-5(8)9-4-10-11/h4H,1-3H3.
What are the key properties of tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate?
tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate has a molecular weight of 248.08 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 163208955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).