4-bromo-1-methyl-5-(trifluoromethyl)triazole

C4H3BrF3N3 — CID 14489360

IUPAC4-bromo-1-methyl-5-(trifluoromethyl)triazole
SMILESCn1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C4H3BrF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyYUZKYOSOTOSKIT-UHFFFAOYSA-N
MW229.99 g/mol
LogP1.60
Rot. Bonds

About 4-bromo-1-methyl-5-(trifluoromethyl)triazole

4-bromo-1-methyl-5-(trifluoromethyl)triazole (PubChem CID 14489360) has the molecular formula C4H3BrF3N3 and a molecular weight of 229.99 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(trifluoromethyl)triazole
PubChem CID14489360
Molecular FormulaC4H3BrF3N3
Molecular Weight229.99 g/mol
Exact Mass228.95
IUPAC Name4-bromo-1-methyl-5-(trifluoromethyl)triazole
SMILESCn1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C4H3BrF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyYUZKYOSOTOSKIT-UHFFFAOYSA-N
XLogP1.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.99
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-bromo-1-methyl-5-(trifluoromethyl)triazole (CID 14489360) is 4-bromo-1-methyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-bromo-1-methyl-5-(trifluoromethyl)triazole is Cn1nnc(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-5-(trifluoromethyl)triazole?
The InChIKey is YUZKYOSOTOSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF3N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3.
What are the key properties of 4-bromo-1-methyl-5-(trifluoromethyl)triazole?
4-bromo-1-methyl-5-(trifluoromethyl)triazole has a molecular weight of 229.99 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 14489360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).