3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid

C14H14BrN3O2S — CID 80515836

IUPAC3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ncccc2Br)c(C(=O)O)c1CC
InChIInChI=1S/C14H14BrN3O2S/c1-3-8-10(4-2)17-18-13(11(8)14(19)20)21-12-9(15)6-5-7-16-12/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyVMFIIXCMGXMUAB-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.61
Rot. Bonds5

About 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid

3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid (PubChem CID 80515836) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid
PubChem CID80515836
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ncccc2Br)c(C(=O)O)c1CC
InChIInChI=1S/C14H14BrN3O2S/c1-3-8-10(4-2)17-18-13(11(8)14(19)20)21-12-9(15)6-5-7-16-12/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyVMFIIXCMGXMUAB-UHFFFAOYSA-N
XLogP3.61
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid (CID 80515836) is 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid is CCc1nnc(Sc2ncccc2Br)c(C(=O)O)c1CC.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid?
The InChIKey is VMFIIXCMGXMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-3-8-10(4-2)17-18-13(11(8)14(19)20)21-12-9(15)6-5-7-16-12/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid?
3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid has a molecular weight of 368.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)sulfanyl]-5,6-diethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 80515836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).