3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole

C6H10BrN3 — CID 45495597

IUPAC3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(Br)n[nH]1
InChIInChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyRJITVBCZEZOLIH-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.77
Rot. Bonds2

About 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole

3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole (PubChem CID 45495597) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole
PubChem CID45495597
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(Br)n[nH]1
InChIInChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyRJITVBCZEZOLIH-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole (CID 45495597) is 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole is CC(C)Cc1nc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole?
The InChIKey is RJITVBCZEZOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole?
3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole has a molecular weight of 204.07 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 45495597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).