6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine

C22H20N8S — CID 25333103

IUPAC6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
SMILESCC(C)(C)c1ccc(-c2nnc(Sc3ccc4nnnn4n3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N8S/c1-22(2,3)16-11-9-15(10-12-16)20-24-25-21(29(20)17-7-5-4-6-8-17)31-19-14-13-18-23-27-28-30(18)26-19/h4-14H,1-3H3
InChIKeyLGOUGNIGUFXLKX-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.22
Rot. Bonds4

About 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine

6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine (PubChem CID 25333103) has the molecular formula C22H20N8S and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
PubChem CID25333103
Molecular FormulaC22H20N8S
Molecular Weight428.53 g/mol
Exact Mass428.15
IUPAC Name6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
SMILESCC(C)(C)c1ccc(-c2nnc(Sc3ccc4nnnn4n3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H20N8S/c1-22(2,3)16-11-9-15(10-12-16)20-24-25-21(29(20)17-7-5-4-6-8-17)31-19-14-13-18-23-27-28-30(18)26-19/h4-14H,1-3H3
InChIKeyLGOUGNIGUFXLKX-UHFFFAOYSA-N
XLogP4.22
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine with MolForge

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Related Compounds

6-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 16582325
6-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 25336083
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
3-methyl-5-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)-1,2,4-triazol-4-amine
CID 18288196
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
6-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434118

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine?
The IUPAC name of 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine (CID 25333103) is 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine?
The canonical SMILES for 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine is CC(C)(C)c1ccc(-c2nnc(Sc3ccc4nnnn4n3)n2-c2ccccc2)cc1.
What is the InChIKey of 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine?
The InChIKey is LGOUGNIGUFXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8S/c1-22(2,3)16-11-9-15(10-12-16)20-24-25-21(29(20)17-7-5-4-6-8-17)31-19-14-13-18-23-27-28-30(18)26-19/h4-14H,1-3H3.
What are the key properties of 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine?
6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine has a molecular weight of 428.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine is sourced from PubChem (CID 25333103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).