3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole

C9H5BrF3N3S — CID 155580645

IUPAC3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Sc1ccc(-n2cnc(Br)n2)cc1
InChIInChI=1S/C9H5BrF3N3S/c10-8-14-5-16(15-8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H
InChIKeyOMKNCEXTTITZGP-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.64
Rot. Bonds2

About 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole

3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole (PubChem CID 155580645) has the molecular formula C9H5BrF3N3S and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
PubChem CID155580645
Molecular FormulaC9H5BrF3N3S
Molecular Weight324.13 g/mol
Exact Mass322.93
IUPAC Name3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Sc1ccc(-n2cnc(Br)n2)cc1
InChIInChI=1S/C9H5BrF3N3S/c10-8-14-5-16(15-8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H
InChIKeyOMKNCEXTTITZGP-UHFFFAOYSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole (CID 155580645) is 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole is FC(F)(F)Sc1ccc(-n2cnc(Br)n2)cc1.
What is the InChIKey of 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
The InChIKey is OMKNCEXTTITZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3S/c10-8-14-5-16(15-8)6-1-3-7(4-2-6)17-9(11,12)13/h1-5H.
What are the key properties of 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole?
3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole has a molecular weight of 324.13 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155580645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).