4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole

C8H6BrF3N4S — CID 86723570

IUPAC4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESC[C@H](n1cnnc1-c1nc(Br)cs1)C(F)(F)F
InChIInChI=1S/C8H6BrF3N4S/c1-4(8(10,11)12)16-3-13-15-6(16)7-14-5(9)2-17-7/h2-4H,1H3/t4-/m0/s1
InChIKeyKCXFXZNBXDFWOS-BYPYZUCNSA-N
MW327.13 g/mol
LogP3.29
Rot. Bonds2

About 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole

4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 86723570) has the molecular formula C8H6BrF3N4S and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID86723570
Molecular FormulaC8H6BrF3N4S
Molecular Weight327.13 g/mol
Exact Mass325.94
IUPAC Name4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESC[C@H](n1cnnc1-c1nc(Br)cs1)C(F)(F)F
InChIInChI=1S/C8H6BrF3N4S/c1-4(8(10,11)12)16-3-13-15-6(16)7-14-5(9)2-17-7/h2-4H,1H3/t4-/m0/s1
InChIKeyKCXFXZNBXDFWOS-BYPYZUCNSA-N
XLogP3.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 86723570) is 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole is C[C@H](n1cnnc1-c1nc(Br)cs1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is KCXFXZNBXDFWOS-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H6BrF3N4S/c1-4(8(10,11)12)16-3-13-15-6(16)7-14-5(9)2-17-7/h2-4H,1H3/t4-/m0/s1.
What are the key properties of 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 327.13 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 86723570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).