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

C21H16N6S — CID 133434098

IUPAC6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1ccc(-c2nnc(Sc3ccc(C#N)nn3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H16N6S/c1-14-3-7-16(8-4-14)20-25-26-21(27(20)18-10-5-15(2)6-11-18)28-19-12-9-17(13-22)23-24-19/h3-12H,1-2H3
InChIKeyPQLWNUCIWUTOFN-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.36
Rot. Bonds4

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

6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133434098) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133434098
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1ccc(-c2nnc(Sc3ccc(C#N)nn3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H16N6S/c1-14-3-7-16(8-4-14)20-25-26-21(27(20)18-10-5-15(2)6-11-18)28-19-12-9-17(13-22)23-24-19/h3-12H,1-2H3
InChIKeyPQLWNUCIWUTOFN-UHFFFAOYSA-N
XLogP4.36
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434118
6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432992
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433030
6-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432753
6-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133433001
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168533
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 124504805
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133434098) is 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is Cc1ccc(-c2nnc(Sc3ccc(C#N)nn3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is PQLWNUCIWUTOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-14-3-7-16(8-4-14)20-25-26-21(27(20)18-10-5-15(2)6-11-18)28-19-12-9-17(13-22)23-24-19/h3-12H,1-2H3.
What are the key properties of 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 384.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133434098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).