2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C21H14BrFN4OS — CID 1187856

IUPAC2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14BrFN4OS/c22-16-5-9-18(10-6-16)27-20(15-2-1-11-24-12-15)25-26-21(27)29-13-19(28)14-3-7-17(23)8-4-14/h1-12H,13H2
InChIKeySFWDDURZMTXHDK-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.21
Rot. Bonds6

About 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 1187856) has the molecular formula C21H14BrFN4OS and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID1187856
Molecular FormulaC21H14BrFN4OS
Molecular Weight469.34 g/mol
Exact Mass468.01
IUPAC Name2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H14BrFN4OS/c22-16-5-9-18(10-6-16)27-20(15-2-1-11-24-12-15)25-26-21(27)29-13-19(28)14-3-7-17(23)8-4-14/h1-12H,13H2
InChIKeySFWDDURZMTXHDK-UHFFFAOYSA-N
XLogP5.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 1187856) is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is SFWDDURZMTXHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4OS/c22-16-5-9-18(10-6-16)27-20(15-2-1-11-24-12-15)25-26-21(27)29-13-19(28)14-3-7-17(23)8-4-14/h1-12H,13H2.
What are the key properties of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 469.34 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1187856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).