5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole

C6H7BrF3N3 — CID 69385210

IUPAC5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-3(2)13-5(7)4(11-12-13)6(8,9)10/h3H,1-2H3
InChIKeyUROHGYOXBKSOGS-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.64
Rot. Bonds1

About 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole

5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole (PubChem CID 69385210) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
PubChem CID69385210
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C6H7BrF3N3/c1-3(2)13-5(7)4(11-12-13)6(8,9)10/h3H,1-2H3
InChIKeyUROHGYOXBKSOGS-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole (CID 69385210) is 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole is CC(C)n1nnc(C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole?
The InChIKey is UROHGYOXBKSOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c1-3(2)13-5(7)4(11-12-13)6(8,9)10/h3H,1-2H3.
What are the key properties of 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole?
5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole has a molecular weight of 258.04 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-yl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69385210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).