3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole

C4H4BrF2N3 — CID 163203483

IUPAC3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1C(F)F
InChIInChI=1S/C4H4BrF2N3/c1-10-3(2(6)7)8-4(5)9-10/h2H,1H3
InChIKeyZQMZRKDRCSKTIM-UHFFFAOYSA-N
MW212.00 g/mol
LogP1.52
Rot. Bonds1

About 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole

3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole (PubChem CID 163203483) has the molecular formula C4H4BrF2N3 and a molecular weight of 212.00 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole
PubChem CID163203483
Molecular FormulaC4H4BrF2N3
Molecular Weight212.00 g/mol
Exact Mass210.96
IUPAC Name3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1C(F)F
InChIInChI=1S/C4H4BrF2N3/c1-10-3(2(6)7)8-4(5)9-10/h2H,1H3
InChIKeyZQMZRKDRCSKTIM-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
4H-1,2,4-Triazole, 3-bromo-4,5-dimethyl-
CID 143389
3-bromo-1,5-dimethyl-1H-1,2,4-triazole
CID 143394
1H-1,2,4-Triazole, 5-bromo-1,3-dimethyl-
CID 143396
5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 74890143
5-bromo-3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 155821892
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
3-Chloro-1,5-dimethyl-1H-1,2,4-triazole
CID 143395
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
3-bromo-1-(methoxymethyl)-5-methyl-1H-1,2,4-triazole
CID 130118663

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole (CID 163203483) is 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1C(F)F.
What is the InChIKey of 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole?
The InChIKey is ZQMZRKDRCSKTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrF2N3/c1-10-3(2(6)7)8-4(5)9-10/h2H,1H3.
What are the key properties of 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole?
3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole has a molecular weight of 212.00 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(difluoromethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163203483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).