3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole

C13H14BrF2N3 — CID 82819206

IUPAC3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(F)c(-c2nnc(CBr)n2C(C)C)c1F
InChIInChI=1S/C13H14BrF2N3/c1-7(2)19-10(6-14)17-18-13(19)11-9(15)5-4-8(3)12(11)16/h4-5,7H,6H2,1-3H3
InChIKeyBYNTWUIIPSKPLB-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.01
Rot. Bonds3

About 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 82819206) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID82819206
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(F)c(-c2nnc(CBr)n2C(C)C)c1F
InChIInChI=1S/C13H14BrF2N3/c1-7(2)19-10(6-14)17-18-13(19)11-9(15)5-4-8(3)12(11)16/h4-5,7H,6H2,1-3H3
InChIKeyBYNTWUIIPSKPLB-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.01
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)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole (CID 82819206) is 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole is Cc1ccc(F)c(-c2nnc(CBr)n2C(C)C)c1F.
What is the InChIKey of 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is BYNTWUIIPSKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-7(2)19-10(6-14)17-18-13(19)11-9(15)5-4-8(3)12(11)16/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 330.18 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 82819206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).