4-bromo-5-tert-butyl-2H-triazole

C6H10BrN3 — CID 69383837

IUPAC4-bromo-5-tert-butyl-2H-triazole
SMILESCC(C)(C)c1n[nH]nc1Br
InChIInChI=1S/C6H10BrN3/c1-6(2,3)4-5(7)9-10-8-4/h1-3H3,(H,8,9,10)
InChIKeyCVBUSXSJCNMXGP-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.86
Rot. Bonds

About 4-bromo-5-tert-butyl-2H-triazole

4-bromo-5-tert-butyl-2H-triazole (PubChem CID 69383837) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-2H-triazole.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-2H-triazole
PubChem CID69383837
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name4-bromo-5-tert-butyl-2H-triazole
SMILESCC(C)(C)c1n[nH]nc1Br
InChIInChI=1S/C6H10BrN3/c1-6(2,3)4-5(7)9-10-8-4/h1-3H3,(H,8,9,10)
InChIKeyCVBUSXSJCNMXGP-UHFFFAOYSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-2H-triazole?
The IUPAC name of 4-bromo-5-tert-butyl-2H-triazole (CID 69383837) is 4-bromo-5-tert-butyl-2H-triazole.
What is the SMILES notation for 4-bromo-5-tert-butyl-2H-triazole?
The canonical SMILES for 4-bromo-5-tert-butyl-2H-triazole is CC(C)(C)c1n[nH]nc1Br.
What is the InChIKey of 4-bromo-5-tert-butyl-2H-triazole?
The InChIKey is CVBUSXSJCNMXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-6(2,3)4-5(7)9-10-8-4/h1-3H3,(H,8,9,10).
What are the key properties of 4-bromo-5-tert-butyl-2H-triazole?
4-bromo-5-tert-butyl-2H-triazole has a molecular weight of 204.07 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-2H-triazole is sourced from PubChem (CID 69383837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).