2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C33H29N5O3S — CID 3891604

About 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3891604) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3891604
• Molecular Formula: C33H29N5O3S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)ccc1OCCC(C)C
• InChI: InChI=1S/C33H29N5O3S/c1-21(2)16-17-41-27-15-14-24(18-22(27)3)29-25(20-37(35-29)26-12-8-5-9-13-26)19-28-32(40)38-33(42-28)34-31(39)30(36-38)23-10-6-4-7-11-23/h4-15,18-21H,16-17H2,1-3H3
• InChIKey: VMGNZNMSOLVUKH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 91.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3891604) is 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1cc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)ccc1OCCC(C)C.

What is the InChIKey of 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is VMGNZNMSOLVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-21(2)16-17-41-27-15-14-24(18-22(27)3)29-25(20-37(35-29)26-12-8-5-9-13-26)19-28-32(40)38-33(42-28)34-31(39)30(36-38)23-10-6-4-7-11-23/h4-15,18-21H,16-17H2,1-3H3.

What are the key properties of 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 575.69 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3891604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).