4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid

C14H11N3O2S — CID 80512673

IUPAC4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C14H11N3O2S/c1-8-9(2)16-17-13(12(8)7-15)20-11-5-3-10(4-6-11)14(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOVXZJFIOLSGEII-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.81
Rot. Bonds3

About 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid

4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid (PubChem CID 80512673) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
PubChem CID80512673
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C14H11N3O2S/c1-8-9(2)16-17-13(12(8)7-15)20-11-5-3-10(4-6-11)14(18)19/h3-6H,1-2H3,(H,18,19)
InChIKeyOVXZJFIOLSGEII-UHFFFAOYSA-N
XLogP2.81
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid (CID 80512673) is 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid is Cc1nnc(Sc2ccc(C(=O)O)cc2)c(C#N)c1C.
What is the InChIKey of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid?
The InChIKey is OVXZJFIOLSGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-8-9(2)16-17-13(12(8)7-15)20-11-5-3-10(4-6-11)14(18)19/h3-6H,1-2H3,(H,18,19).
What are the key properties of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid?
4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 80512673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).