3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile

C16H14Cl3N3S — CID 59834515

IUPAC3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCC#N)cc2Cl)nnc1Cl
InChIInChI=1S/C16H14Cl3N3S/c1-9(2)11-8-14(21-22-16(11)19)23-15-12(17)6-10(4-3-5-20)7-13(15)18/h6-9H,3-4H2,1-2H3
InChIKeyVUOSCQCFKFLQGV-UHFFFAOYSA-N
MW386.74 g/mol
LogP6.17
Rot. Bonds5

About 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile

3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile (PubChem CID 59834515) has the molecular formula C16H14Cl3N3S and a molecular weight of 386.74 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile.

Molecular Properties

Compound Name3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
PubChem CID59834515
Molecular FormulaC16H14Cl3N3S
Molecular Weight386.74 g/mol
Exact Mass385.00
IUPAC Name3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCC#N)cc2Cl)nnc1Cl
InChIInChI=1S/C16H14Cl3N3S/c1-9(2)11-8-14(21-22-16(11)19)23-15-12(17)6-10(4-3-5-20)7-13(15)18/h6-9H,3-4H2,1-2H3
InChIKeyVUOSCQCFKFLQGV-UHFFFAOYSA-N
XLogP6.17
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The IUPAC name of 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile (CID 59834515) is 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile.
What is the SMILES notation for 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The canonical SMILES for 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile is CC(C)c1cc(Sc2c(Cl)cc(CCC#N)cc2Cl)nnc1Cl.
What is the InChIKey of 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The InChIKey is VUOSCQCFKFLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3S/c1-9(2)11-8-14(21-22-16(11)19)23-15-12(17)6-10(4-3-5-20)7-13(15)18/h6-9H,3-4H2,1-2H3.
What are the key properties of 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile has a molecular weight of 386.74 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile is sourced from PubChem (CID 59834515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).