1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide

C21H18ClN7O2S2 — CID 24683346

About 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide

1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide (PubChem CID 24683346) has the molecular formula C21H18ClN7O2S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide
• PubChem CID: 24683346
• Molecular Formula: C21H18ClN7O2S2
• Molecular Weight: 500.01 g/mol
• Exact Mass: 499.07
• IUPAC Name: 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide
• SMILES: C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)n2)n[nH]c1=S
• InChI: InChI=1S/C21H18ClN7O2S2/c1-3-8-28-17(25-26-21(28)32)10-14-11-33-20(23-14)24-19(31)18-16(30)9-12(2)29(27-18)15-6-4-13(22)5-7-15/h3-7,9,11H,1,8,10H2,2H3,(H,26,32)(H,23,24,31)
• InChIKey: HUVMLHHSBLCPDJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.01
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide (CID 24683346) is 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide is C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)n2)n[nH]c1=S.

What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide?

The InChIKey is HUVMLHHSBLCPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2S2/c1-3-8-28-17(25-26-21(28)32)10-14-11-33-20(23-14)24-19(31)18-16(30)9-12(2)29(27-18)15-6-4-13(22)5-7-15/h3-7,9,11H,1,8,10H2,2H3,(H,26,32)(H,23,24,31).

What are the key properties of 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide?

1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide has a molecular weight of 500.01 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 24683346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).