6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile

C20H13ClN6S — CID 133433030

IUPAC6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1cccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H13ClN6S/c1-13-3-2-4-17(11-13)27-19(14-5-7-15(21)8-6-14)25-26-20(27)28-18-10-9-16(12-22)23-24-18/h2-11H,1H3
InChIKeyXGLPCDJVRSWWTF-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.71
Rot. Bonds4

About 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile

6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133433030) has the molecular formula C20H13ClN6S and a molecular weight of 404.89 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133433030
Molecular FormulaC20H13ClN6S
Molecular Weight404.89 g/mol
Exact Mass404.06
IUPAC Name6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1cccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H13ClN6S/c1-13-3-2-4-17(11-13)27-19(14-5-7-15(21)8-6-14)25-26-20(27)28-18-10-9-16(12-22)23-24-18/h2-11H,1H3
InChIKeyXGLPCDJVRSWWTF-UHFFFAOYSA-N
XLogP4.71
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434098
6-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434118
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432992
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 52633740
4-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]thiane 1,1-dioxide
CID 71858549

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133433030) is 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is Cc1cccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is XGLPCDJVRSWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6S/c1-13-3-2-4-17(11-13)27-19(14-5-7-15(21)8-6-14)25-26-20(27)28-18-10-9-16(12-22)23-24-18/h2-11H,1H3.
What are the key properties of 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 404.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133433030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).