3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine

C23H13Cl2F3N2S — CID 87511139

IUPAC3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
SMILESCc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H13Cl2F3N2S/c1-12-20(13-2-6-16(7-3-13)31-17-8-4-14(24)5-9-17)22(23(25)30-29-12)21-18(27)10-15(26)11-19(21)28/h2-11H,1H3
InChIKeyRLCJFHXGVYOMRE-UHFFFAOYSA-N
MW477.34 g/mol
LogP7.99
Rot. Bonds4

About 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine

3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine (PubChem CID 87511139) has the molecular formula C23H13Cl2F3N2S and a molecular weight of 477.34 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine.

Molecular Properties

Compound Name3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
PubChem CID87511139
Molecular FormulaC23H13Cl2F3N2S
Molecular Weight477.34 g/mol
Exact Mass476.01
IUPAC Name3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
SMILESCc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H13Cl2F3N2S/c1-12-20(13-2-6-16(7-3-13)31-17-8-4-14(24)5-9-17)22(23(25)30-29-12)21-18(27)10-15(26)11-19(21)28/h2-11H,1H3
InChIKeyRLCJFHXGVYOMRE-UHFFFAOYSA-N
XLogP7.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The IUPAC name of 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine (CID 87511139) is 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine.
What is the SMILES notation for 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The canonical SMILES for 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine is Cc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The InChIKey is RLCJFHXGVYOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F3N2S/c1-12-20(13-2-6-16(7-3-13)31-17-8-4-14(24)5-9-17)22(23(25)30-29-12)21-18(27)10-15(26)11-19(21)28/h2-11H,1H3.
What are the key properties of 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine has a molecular weight of 477.34 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine is sourced from PubChem (CID 87511139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).