1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C37H34N6O4S — CID 162022559

About 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 162022559) has the molecular formula C37H34N6O4S and a molecular weight of 658.78 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 162022559
• Molecular Formula: C37H34N6O4S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.24
• IUPAC Name: 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: COc1cc(-c2nnc(SCC(=O)C/N=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)n2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C37H34N6O4S/c1-25-15-17-26(18-16-25)34-28(23-42(41-34)29-11-7-5-8-12-29)21-38-22-31(44)24-48-37-40-39-36(43(37)30-13-9-6-10-14-30)27-19-32(45-2)35(47-4)33(20-27)46-3/h5-21,23H,22,24H2,1-4H3/b38-21+
• InChIKey: YUYAQDTXWICDTL-BBUXEPKYSA-N
• XLogP: 6.90
• TPSA: 105.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 162022559) is 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is COc1cc(-c2nnc(SCC(=O)C/N=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)n2-c2ccccc2)cc(OC)c1OC.

What is the InChIKey of 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is YUYAQDTXWICDTL-BBUXEPKYSA-N. The full InChI is InChI=1S/C37H34N6O4S/c1-25-15-17-26(18-16-25)34-28(23-42(41-34)29-11-7-5-8-12-29)21-38-22-31(44)24-48-37-40-39-36(43(37)30-13-9-6-10-14-30)27-19-32(45-2)35(47-4)33(20-27)46-3/h5-21,23H,22,24H2,1-4H3/b38-21+.

What are the key properties of 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 658.78 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 162022559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).