6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H15N5O2S — CID 7531486

IUPAC6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIInChI=1S/C19H15N5O2S/c1-13-2-6-15(7-3-13)17-10-11-18-20-21-19(23(18)22-17)27-12-14-4-8-16(9-5-14)24(25)26/h2-11H,12H2,1H3
InChIKeyJMPGPKFHUSMWCI-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.30
Rot. Bonds5

About 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531486) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531486
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIInChI=1S/C19H15N5O2S/c1-13-2-6-15(7-3-13)17-10-11-18-20-21-19(23(18)22-17)27-12-14-4-8-16(9-5-14)24(25)26/h2-11H,12H2,1H3
InChIKeyJMPGPKFHUSMWCI-UHFFFAOYSA-N
XLogP4.30
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531403
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16802739
6-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 8608004
3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 40982270
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 40982187
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 16821183
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531486) is 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JMPGPKFHUSMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-13-2-6-15(7-3-13)17-10-11-18-20-21-19(23(18)22-17)27-12-14-4-8-16(9-5-14)24(25)26/h2-11H,12H2,1H3.
What are the key properties of 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 377.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).