[4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

C27H25N5O4S — CID 6347512

About [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 6347512) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
• PubChem CID: 6347512
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc(OC(C)=O)cc3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H25N5O4S/c1-18(20-9-13-24(14-10-20)36-19(2)33)28-29-25(34)17-37-27-31-30-26(21-7-5-4-6-8-21)32(27)22-11-15-23(35-3)16-12-22/h4-16H,17H2,1-3H3,(H,29,34)/b28-18-
• InChIKey: QOTMINXOXPGQFX-VEILYXNESA-N
• XLogP: 4.50
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?

The IUPAC name of [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 6347512) is [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

What is the SMILES notation for [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?

The canonical SMILES for [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc(OC(C)=O)cc3)nnc2-c2ccccc2)cc1.

What is the InChIKey of [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?

The InChIKey is QOTMINXOXPGQFX-VEILYXNESA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-18(20-9-13-24(14-10-20)36-19(2)33)28-29-25(34)17-37-27-31-30-26(21-7-5-4-6-8-21)32(27)22-11-15-23(35-3)16-12-22/h4-16H,17H2,1-3H3,(H,29,34)/b28-18-.

What are the key properties of [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?

[4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 515.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 6347512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).