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

C6H7BrF3N3 — CID 69385876

IUPAC4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C6H7BrF3N3/c1-3(2)13-4(6(8,9)10)5(7)11-12-13/h3H,1-2H3
InChIKeyDIYHUMSEVDVHSG-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.64
Rot. Bonds1

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

4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole (PubChem CID 69385876) has the molecular formula C6H7BrF3N3 and a molecular weight of 258.04 g/mol. Its IUPAC name is 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole
PubChem CID69385876
Molecular FormulaC6H7BrF3N3
Molecular Weight258.04 g/mol
Exact Mass256.98
IUPAC Name4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(Br)c1C(F)(F)F
InChIInChI=1S/C6H7BrF3N3/c1-3(2)13-4(6(8,9)10)5(7)11-12-13/h3H,1-2H3
InChIKeyDIYHUMSEVDVHSG-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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Related Compounds

4-bromo-1,5-dimethyl-1H-1,2,3-triazole
CID 1499730
5-Bromo-1-methyl-4-(trifluoromethyl)triazole
CID 14489359
4-Bromo-1-methyl-5-(trifluoromethyl)triazole
CID 14489360
5-Bromo-1-butyl-4-(trifluoromethyl)triazole
CID 69382953
4-Bromo-1-butyl-5-(trifluoromethyl)triazole
CID 69382979
5-Bromo-1-propyl-4-(trifluoromethyl)triazole
CID 69383135
5-Bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69385210
4-Fluoro-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69386129
5-Bromo-1-hexyl-4-(trifluoromethyl)triazole
CID 69386342
4-Bromo-1-propyl-5-(trifluoromethyl)triazole
CID 69386697
4-Bromo-1-hexyl-5-(trifluoromethyl)triazole
CID 69386950
5-Bromo-1-ethyl-4-(trifluoromethyl)triazole
CID 69388076

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole (CID 69385876) is 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole is CC(C)n1nnc(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole?
The InChIKey is DIYHUMSEVDVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF3N3/c1-3(2)13-4(6(8,9)10)5(7)11-12-13/h3H,1-2H3.
What are the key properties of 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole?
4-bromo-1-propan-2-yl-5-(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 4-bromo-1-propan-2-yl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69385876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).