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

C8H6BrF3N4S — CID 175346733

IUPAC4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFCC(C(F)F)n1cnnc1-c1nc(Br)cs1
InChIInChI=1S/C8H6BrF3N4S/c9-5-2-17-8(14-5)7-15-13-3-16(7)4(1-10)6(11)12/h2-4,6H,1H2
InChIKeyPSCLXHCUDRBYCZ-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.94
Rot. Bonds4

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

4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 175346733) has the molecular formula C8H6BrF3N4S and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID175346733
Molecular FormulaC8H6BrF3N4S
Molecular Weight327.13 g/mol
Exact Mass325.94
IUPAC Name4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFCC(C(F)F)n1cnnc1-c1nc(Br)cs1
InChIInChI=1S/C8H6BrF3N4S/c9-5-2-17-8(14-5)7-15-13-3-16(7)4(1-10)6(11)12/h2-4,6H,1H2
InChIKeyPSCLXHCUDRBYCZ-UHFFFAOYSA-N
XLogP2.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.94
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-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 175346733) is 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is FCC(C(F)F)n1cnnc1-c1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is PSCLXHCUDRBYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N4S/c9-5-2-17-8(14-5)7-15-13-3-16(7)4(1-10)6(11)12/h2-4,6H,1H2.
What are the key properties of 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 327.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(1,1,3-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 175346733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).