3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid

C31H33N7O4S — CID 58776973

About 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid

3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid (PubChem CID 58776973) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
• PubChem CID: 58776973
• Molecular Formula: C31H33N7O4S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.23
• IUPAC Name: 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)O)c5)cc4)nc32)cc1
• InChI: InChI=1S/C31H33N7O4S/c1-6-37(7-2)24-17-15-22(16-18-24)32-26-27(31(3,4)5)35-38-29(26)34-28(36-38)20-11-13-23(14-12-20)33-30(39)21-9-8-10-25(19-21)43(40,41)42/h8-19H,6-7H2,1-5H3,(H,33,39)(H,40,41,42)/b32-26-
• InChIKey: NORROBUNKMOCHH-FSRJSHLRSA-N
• XLogP: 5.67
• TPSA: 142.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid (CID 58776973) is 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?

The canonical SMILES for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid is CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)O)c5)cc4)nc32)cc1.

What is the InChIKey of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?

The InChIKey is NORROBUNKMOCHH-FSRJSHLRSA-N. The full InChI is InChI=1S/C31H33N7O4S/c1-6-37(7-2)24-17-15-22(16-18-24)32-26-27(31(3,4)5)35-38-29(26)34-28(36-38)20-11-13-23(14-12-20)33-30(39)21-9-8-10-25(19-21)43(40,41)42/h8-19H,6-7H2,1-5H3,(H,33,39)(H,40,41,42)/b32-26-.

What are the key properties of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?

3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 599.72 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 58776973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).