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

C15H12Cl3N3S — CID 59834522

IUPAC2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC#N)cc2Cl)nnc1Cl
InChIInChI=1S/C15H12Cl3N3S/c1-8(2)10-7-13(20-21-15(10)18)22-14-11(16)5-9(3-4-19)6-12(14)17/h5-8H,3H2,1-2H3
InChIKeyTWOBVJHHVKKDFV-UHFFFAOYSA-N
MW372.71 g/mol
LogP5.78
Rot. Bonds4

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

2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile (PubChem CID 59834522) has the molecular formula C15H12Cl3N3S and a molecular weight of 372.71 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile
PubChem CID59834522
Molecular FormulaC15H12Cl3N3S
Molecular Weight372.71 g/mol
Exact Mass370.98
IUPAC Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC#N)cc2Cl)nnc1Cl
InChIInChI=1S/C15H12Cl3N3S/c1-8(2)10-7-13(20-21-15(10)18)22-14-11(16)5-9(3-4-19)6-12(14)17/h5-8H,3H2,1-2H3
InChIKeyTWOBVJHHVKKDFV-UHFFFAOYSA-N
XLogP5.78
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.71
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile (CID 59834522) is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile is CC(C)c1cc(Sc2c(Cl)cc(CC#N)cc2Cl)nnc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile?
The InChIKey is TWOBVJHHVKKDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3S/c1-8(2)10-7-13(20-21-15(10)18)22-14-11(16)5-9(3-4-19)6-12(14)17/h5-8H,3H2,1-2H3.
What are the key properties of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile?
2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile has a molecular weight of 372.71 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile is sourced from PubChem (CID 59834522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).