5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid

C16H18N2O2S — CID 80515500

IUPAC5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2cccc(C)c2)c(C(=O)O)c1CC
InChIInChI=1S/C16H18N2O2S/c1-4-12-13(5-2)17-18-15(14(12)16(19)20)21-11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyBNAICCRZWDGNFV-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.76
Rot. Bonds5

About 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid

5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid (PubChem CID 80515500) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
PubChem CID80515500
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2cccc(C)c2)c(C(=O)O)c1CC
InChIInChI=1S/C16H18N2O2S/c1-4-12-13(5-2)17-18-15(14(12)16(19)20)21-11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyBNAICCRZWDGNFV-UHFFFAOYSA-N
XLogP3.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid (CID 80515500) is 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid is CCc1nnc(Sc2cccc(C)c2)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The InChIKey is BNAICCRZWDGNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-12-13(5-2)17-18-15(14(12)16(19)20)21-11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 80515500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).