4-[bromo(difluoro)methyl]-2-methyltriazole

C4H4BrF2N3 — CID 91482100

IUPAC4-[bromo(difluoro)methyl]-2-methyltriazole
SMILESCn1ncc(C(F)(F)Br)n1
InChIInChI=1S/C4H4BrF2N3/c1-10-8-2-3(9-10)4(5,6)7/h2H,1H3
InChIKeyXIMCLBSBZWFBNI-UHFFFAOYSA-N
MW212.00 g/mol
LogP1.26
Rot. Bonds1

About 4-[bromo(difluoro)methyl]-2-methyltriazole

4-[bromo(difluoro)methyl]-2-methyltriazole (PubChem CID 91482100) has the molecular formula C4H4BrF2N3 and a molecular weight of 212.00 g/mol. Its IUPAC name is 4-[bromo(difluoro)methyl]-2-methyltriazole.

Molecular Properties

Compound Name4-[bromo(difluoro)methyl]-2-methyltriazole
PubChem CID91482100
Molecular FormulaC4H4BrF2N3
Molecular Weight212.00 g/mol
Exact Mass210.96
IUPAC Name4-[bromo(difluoro)methyl]-2-methyltriazole
SMILESCn1ncc(C(F)(F)Br)n1
InChIInChI=1S/C4H4BrF2N3/c1-10-8-2-3(9-10)4(5,6)7/h2H,1H3
InChIKeyXIMCLBSBZWFBNI-UHFFFAOYSA-N
XLogP1.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(Bromomethyl)-2-methyl-2H-1,2,3-triazole
CID 68964739
2,4-Dimethyl-2H-1,2,3-triazole
CID 13610389
(Hexafluoropropan-2-yl)-5-(trifluoromethyl)-2h-1,2,3-triazole
CID 129859725
4-(Difluoromethyl)-2-methyltriazole
CID 67726154
4-(Trifluoromethyl)triazole-2-carbonitrile
CID 68617117
2-Methyl-4-(trifluoromethyl)triazole
CID 89003292
2-(Difluoromethyl)-4-methyltriazole
CID 90707653
4-(Fluoromethyl)-2-methyltriazole
CID 90727726
2-Prop-2-enyl-4-(trifluoromethyl)triazole
CID 90769278
2-Ethyl-4-(trifluoromethyl)triazole
CID 90965358
2-Propan-2-yl-4-(trifluoromethyl)triazole
CID 91007234
1-Bromo-4-(trifluoromethyl)triazole
CID 91080654

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(difluoro)methyl]-2-methyltriazole?
The IUPAC name of 4-[bromo(difluoro)methyl]-2-methyltriazole (CID 91482100) is 4-[bromo(difluoro)methyl]-2-methyltriazole.
What is the SMILES notation for 4-[bromo(difluoro)methyl]-2-methyltriazole?
The canonical SMILES for 4-[bromo(difluoro)methyl]-2-methyltriazole is Cn1ncc(C(F)(F)Br)n1.
What is the InChIKey of 4-[bromo(difluoro)methyl]-2-methyltriazole?
The InChIKey is XIMCLBSBZWFBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF2N3/c1-10-8-2-3(9-10)4(5,6)7/h2H,1H3.
What are the key properties of 4-[bromo(difluoro)methyl]-2-methyltriazole?
4-[bromo(difluoro)methyl]-2-methyltriazole has a molecular weight of 212.00 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(difluoro)methyl]-2-methyltriazole is sourced from PubChem (CID 91482100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).