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

C17H17Cl2N3S — CID 143395664

IUPAC3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
SMILESCc1nnc(Sc2c(Cl)cc(CCC#N)cc2Cl)cc1C(C)C
InChIInChI=1S/C17H17Cl2N3S/c1-10(2)13-9-16(22-21-11(13)3)23-17-14(18)7-12(5-4-6-20)8-15(17)19/h7-10H,4-5H2,1-3H3
InChIKeyJMYQSDJCCRJGNT-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.82
Rot. Bonds5

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

3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile (PubChem CID 143395664) has the molecular formula C17H17Cl2N3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile.

Molecular Properties

Compound Name3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
PubChem CID143395664
Molecular FormulaC17H17Cl2N3S
Molecular Weight366.32 g/mol
Exact Mass365.05
IUPAC Name3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
SMILESCc1nnc(Sc2c(Cl)cc(CCC#N)cc2Cl)cc1C(C)C
InChIInChI=1S/C17H17Cl2N3S/c1-10(2)13-9-16(22-21-11(13)3)23-17-14(18)7-12(5-4-6-20)8-15(17)19/h7-10H,4-5H2,1-3H3
InChIKeyJMYQSDJCCRJGNT-UHFFFAOYSA-N
XLogP5.82
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Chlorophenyl)sulfanyl]-6-phenyl-4-pyridazinecarbonitrile
CID 6404488
2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile
CID 6418683
2-(2-Chloro-6-methylphenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
CID 141909636
(2S)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
CID 25631631
(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
CID 40822740
2-(4-Chlorophenyl)-2-{6-[(4-chlorophenyl)sulfanyl]-3-pyridazinyl}acetonitrile
CID 6409758
4-Chloro-6-[(2,4-dichlorophenyl)sulfanyl]-3-phenylpyridazine
CID 6411391
2-(2,4-Dichlorophenyl)-2-[6-(phenylsulfanyl)-3-pyridazinyl]acetonitrile
CID 6411530
2-(2,6-Dichlorophenyl)-2-(6-phenylsulfanylpyridazin-3-yl)acetonitrile
CID 5706231
6-Chloro-3-(4-methylsulfanylphenyl)-4-phenylpyridazine
CID 18759998
2-(2,4-Dichlorophenyl)-2-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]acetonitrile
CID 21354056
3-Chloro-6-(4-methylsulfanylphenyl)pyridazine
CID 58683819

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The IUPAC name of 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile (CID 143395664) is 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile.
What is the SMILES notation for 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The canonical SMILES for 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile is Cc1nnc(Sc2c(Cl)cc(CCC#N)cc2Cl)cc1C(C)C.
What is the InChIKey of 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
The InChIKey is JMYQSDJCCRJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3S/c1-10(2)13-9-16(22-21-11(13)3)23-17-14(18)7-12(5-4-6-20)8-15(17)19/h7-10H,4-5H2,1-3H3.
What are the key properties of 3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile?
3-[3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile has a molecular weight of 366.32 g/mol, XLogP of 5.82, 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-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile is sourced from PubChem (CID 143395664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).