3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

C17H13BrFN3S — CID 16620207

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C17H13BrFN3S/c18-14-3-1-2-13(10-14)11-23-17-20-16(21-22-17)9-6-12-4-7-15(19)8-5-12/h1-10H,11H2,(H,20,21,22)/b9-6+
InChIKeyBZWPBUOXDGEZRD-RMKNXTFCSA-N
MW390.28 g/mol
LogP5.17
Rot. Bonds5

About 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 16620207) has the molecular formula C17H13BrFN3S and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID16620207
Molecular FormulaC17H13BrFN3S
Molecular Weight390.28 g/mol
Exact Mass389.00
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C17H13BrFN3S/c18-14-3-1-2-13(10-14)11-23-17-20-16(21-22-17)9-6-12-4-7-15(19)8-5-12/h1-10H,11H2,(H,20,21,22)/b9-6+
InChIKeyBZWPBUOXDGEZRD-RMKNXTFCSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 16620207) is 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCc3cccc(Br)c3)n[nH]2)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is BZWPBUOXDGEZRD-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H13BrFN3S/c18-14-3-1-2-13(10-14)11-23-17-20-16(21-22-17)9-6-12-4-7-15(19)8-5-12/h1-10H,11H2,(H,20,21,22)/b9-6+.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 390.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).