4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole

C7H8BrFN6 — CID 167765360

IUPAC4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole
SMILESCn1nnc(Br)c1-c1cn(CCF)nn1
InChIInChI=1S/C7H8BrFN6/c1-14-6(7(8)11-12-14)5-4-15(3-2-9)13-10-5/h4H,2-3H2,1H3
InChIKeyCDZNDUXAZZXUSO-UHFFFAOYSA-N
MW275.09 g/mol
LogP0.81
Rot. Bonds3

About 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole

4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole (PubChem CID 167765360) has the molecular formula C7H8BrFN6 and a molecular weight of 275.09 g/mol. Its IUPAC name is 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole
PubChem CID167765360
Molecular FormulaC7H8BrFN6
Molecular Weight275.09 g/mol
Exact Mass274.00
IUPAC Name4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole
SMILESCn1nnc(Br)c1-c1cn(CCF)nn1
InChIInChI=1S/C7H8BrFN6/c1-14-6(7(8)11-12-14)5-4-15(3-2-9)13-10-5/h4H,2-3H2,1H3
InChIKeyCDZNDUXAZZXUSO-UHFFFAOYSA-N
XLogP0.81
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole?
The IUPAC name of 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole (CID 167765360) is 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole?
The canonical SMILES for 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole is Cn1nnc(Br)c1-c1cn(CCF)nn1.
What is the InChIKey of 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole?
The InChIKey is CDZNDUXAZZXUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN6/c1-14-6(7(8)11-12-14)5-4-15(3-2-9)13-10-5/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole?
4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole has a molecular weight of 275.09 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole is sourced from PubChem (CID 167765360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).