2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile

C19H13Cl2N3S — CID 21354056

IUPAC2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESCc1ccc(Sc2ccc(C(C#N)c3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C19H13Cl2N3S/c1-12-2-5-14(6-3-12)25-19-9-8-18(23-24-19)16(11-22)15-7-4-13(20)10-17(15)21/h2-10,16H,1H3
InChIKeyJAQJTJWOUIGMMB-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.90
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile

2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile (PubChem CID 21354056) has the molecular formula C19H13Cl2N3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile
PubChem CID21354056
Molecular FormulaC19H13Cl2N3S
Molecular Weight386.31 g/mol
Exact Mass385.02
IUPAC Name2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESCc1ccc(Sc2ccc(C(C#N)c3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C19H13Cl2N3S/c1-12-2-5-14(6-3-12)25-19-9-8-18(23-24-19)16(11-22)15-7-4-13(20)10-17(15)21/h2-10,16H,1H3
InChIKeyJAQJTJWOUIGMMB-UHFFFAOYSA-N
XLogP5.90
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile (CID 21354056) is 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile is Cc1ccc(Sc2ccc(C(C#N)c3ccc(Cl)cc3Cl)nn2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile?
The InChIKey is JAQJTJWOUIGMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3S/c1-12-2-5-14(6-3-12)25-19-9-8-18(23-24-19)16(11-22)15-7-4-13(20)10-17(15)21/h2-10,16H,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile?
2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile has a molecular weight of 386.31 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile is sourced from PubChem (CID 21354056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).