4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one

C27H21N6O3S+ — CID 135455689

About 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one

4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one (PubChem CID 135455689) has the molecular formula C27H21N6O3S+ and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one.

Molecular Properties

• Compound Name: 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one
• PubChem CID: 135455689
• Molecular Formula: C27H21N6O3S+
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.14
• IUPAC Name: 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one
• SMILES: COc1ccc(-c2cc(=C3C(=O)ON=[N+]3c3ccc(C)cc3)[nH]n3c(-c4ccccc4)nnc3s2)cc1
• InChI: InChI=1S/C27H20N6O3S/c1-17-8-12-20(13-9-17)32-24(26(34)36-31-32)22-16-23(18-10-14-21(35-2)15-11-18)37-27-29-28-25(33(27)30-22)19-6-4-3-5-7-19/h3-16H,1-2H3/p+1
• InChIKey: LONQJARDTDFAPY-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 96.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one?

The IUPAC name of 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one (CID 135455689) is 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one.

What is the SMILES notation for 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one?

The canonical SMILES for 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one is COc1ccc(-c2cc(=C3C(=O)ON=[N+]3c3ccc(C)cc3)[nH]n3c(-c4ccccc4)nnc3s2)cc1.

What is the InChIKey of 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one?

The InChIKey is LONQJARDTDFAPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N6O3S/c1-17-8-12-20(13-9-17)32-24(26(34)36-31-32)22-16-23(18-10-14-21(35-2)15-11-18)37-27-29-28-25(33(27)30-22)19-6-4-3-5-7-19/h3-16H,1-2H3/p+1.

What are the key properties of 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one?

4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one has a molecular weight of 509.57 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one is sourced from PubChem (CID 135455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).