3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole

C9H16BrN3 — CID 115399043

IUPAC3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(CBr)n1C(C)C
InChIInChI=1S/C9H16BrN3/c1-6(2)9-12-11-8(5-10)13(9)7(3)4/h6-7H,5H2,1-4H3
InChIKeyCPJMCVSWFRSOIX-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.88
Rot. Bonds3

About 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 115399043) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID115399043
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(CBr)n1C(C)C
InChIInChI=1S/C9H16BrN3/c1-6(2)9-12-11-8(5-10)13(9)7(3)4/h6-7H,5H2,1-4H3
InChIKeyCPJMCVSWFRSOIX-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole (CID 115399043) is 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nnc(CBr)n1C(C)C.
What is the InChIKey of 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is CPJMCVSWFRSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-6(2)9-12-11-8(5-10)13(9)7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 246.15 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115399043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).