8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C16H12BrF3N4OS — CID 58203738

IUPAC8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2)C(F)(F)F
InChIInChI=1S/C16H12BrF3N4OS/c1-8(16(18,19)20)24-14(21-7-22-24)15-23-13-10-3-2-9(17)6-11(10)25-5-4-12(13)26-15/h2-3,6-8H,4-5H2,1H3
InChIKeyDBFXYWAIIRCFMK-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.89
Rot. Bonds2

About 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203738) has the molecular formula C16H12BrF3N4OS and a molecular weight of 445.26 g/mol. Its IUPAC name is 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203738
Molecular FormulaC16H12BrF3N4OS
Molecular Weight445.26 g/mol
Exact Mass443.99
IUPAC Name8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2)C(F)(F)F
InChIInChI=1S/C16H12BrF3N4OS/c1-8(16(18,19)20)24-14(21-7-22-24)15-23-13-10-3-2-9(17)6-11(10)25-5-4-12(13)26-15/h2-3,6-8H,4-5H2,1H3
InChIKeyDBFXYWAIIRCFMK-UHFFFAOYSA-N
XLogP4.89
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203738) is 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CC(n1ncnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2)C(F)(F)F.
What is the InChIKey of 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is DBFXYWAIIRCFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4OS/c1-8(16(18,19)20)24-14(21-7-22-24)15-23-13-10-3-2-9(17)6-11(10)25-5-4-12(13)26-15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 445.26 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).