2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol

C12H13BrN4OS — CID 56806813

IUPAC2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2nnc(Br)s2)CC1
InChIInChI=1S/C12H13BrN4OS/c13-11-14-15-12(19-11)17-7-5-16(6-8-17)9-3-1-2-4-10(9)18/h1-4,18H,5-8H2
InChIKeyGPHFXFOQGUPDIY-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.33
Rot. Bonds2

About 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol

2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol (PubChem CID 56806813) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol
PubChem CID56806813
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC Name2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(c2nnc(Br)s2)CC1
InChIInChI=1S/C12H13BrN4OS/c13-11-14-15-12(19-11)17-7-5-16(6-8-17)9-3-1-2-4-10(9)18/h1-4,18H,5-8H2
InChIKeyGPHFXFOQGUPDIY-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol?
The IUPAC name of 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol (CID 56806813) is 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol is Oc1ccccc1N1CCN(c2nnc(Br)s2)CC1.
What is the InChIKey of 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol?
The InChIKey is GPHFXFOQGUPDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c13-11-14-15-12(19-11)17-7-5-16(6-8-17)9-3-1-2-4-10(9)18/h1-4,18H,5-8H2.
What are the key properties of 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol?
2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol has a molecular weight of 341.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 56806813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).