2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole

C5H3BrN4S — CID 64623510

IUPAC2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole
SMILESBrc1nnc(-n2cccn2)s1
InChIInChI=1S/C5H3BrN4S/c6-4-8-9-5(11-4)10-3-1-2-7-10/h1-3H
InChIKeyNJHXFYDEFCQLTE-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.49
Rot. Bonds1

About 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole

2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole (PubChem CID 64623510) has the molecular formula C5H3BrN4S and a molecular weight of 231.08 g/mol. Its IUPAC name is 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole
PubChem CID64623510
Molecular FormulaC5H3BrN4S
Molecular Weight231.08 g/mol
Exact Mass229.93
IUPAC Name2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole
SMILESBrc1nnc(-n2cccn2)s1
InChIInChI=1S/C5H3BrN4S/c6-4-8-9-5(11-4)10-3-1-2-7-10/h1-3H
InChIKeyNJHXFYDEFCQLTE-UHFFFAOYSA-N
XLogP1.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole (CID 64623510) is 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole is Brc1nnc(-n2cccn2)s1.
What is the InChIKey of 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole?
The InChIKey is NJHXFYDEFCQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4S/c6-4-8-9-5(11-4)10-3-1-2-7-10/h1-3H.
What are the key properties of 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole?
2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole has a molecular weight of 231.08 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-pyrazol-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 64623510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).