4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine

C17H13ClN2S — CID 6412688

IUPAC4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine
SMILESCc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H13ClN2S/c1-12-7-9-14(10-8-12)21-16-11-15(18)17(20-19-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPBNYOLDXEKCMPP-UHFFFAOYSA-N
MW312.83 g/mol
LogP5.26
Rot. Bonds3

About 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine

4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine (PubChem CID 6412688) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine.

Molecular Properties

Compound Name4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine
PubChem CID6412688
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC Name4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine
SMILESCc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H13ClN2S/c1-12-7-9-14(10-8-12)21-16-11-15(18)17(20-19-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyPBNYOLDXEKCMPP-UHFFFAOYSA-N
XLogP5.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.83
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine?
The IUPAC name of 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine (CID 6412688) is 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine.
What is the SMILES notation for 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine?
The canonical SMILES for 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine is Cc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine?
The InChIKey is PBNYOLDXEKCMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c1-12-7-9-14(10-8-12)21-16-11-15(18)17(20-19-16)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine?
4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine has a molecular weight of 312.83 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylphenyl)sulfanyl-3-phenylpyridazine is sourced from PubChem (CID 6412688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).