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

C20H15N7S — CID 133432992

IUPAC6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1ccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C20H15N7S/c1-13-3-5-17(11-14(13)2)27-19(15-7-9-22-10-8-15)25-26-20(27)28-18-6-4-16(12-21)23-24-18/h3-11H,1-2H3
InChIKeyJJDLXCMCSZACPE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.76
Rot. Bonds4

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

6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133432992) has the molecular formula C20H15N7S and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133432992
Molecular FormulaC20H15N7S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCc1ccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C20H15N7S/c1-13-3-5-17(11-14(13)2)27-19(15-7-9-22-10-8-15)25-26-20(27)28-18-6-4-16(12-21)23-24-18/h3-11H,1-2H3
InChIKeyJJDLXCMCSZACPE-UHFFFAOYSA-N
XLogP3.76
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-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
6-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433030
6-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133433001
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
6-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432753
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811
6-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133391886
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
6-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 16582325
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235906
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 4215434

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133432992) is 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is Cc1ccc(-n2c(Sc3ccc(C#N)nn3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is JJDLXCMCSZACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7S/c1-13-3-5-17(11-14(13)2)27-19(15-7-9-22-10-8-15)25-26-20(27)28-18-6-4-16(12-21)23-24-18/h3-11H,1-2H3.
What are the key properties of 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile?
6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 385.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133432992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).