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

C27H24ClN5O3S — CID 3133032

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

[4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 3133032) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
• PubChem CID: 3133032
• Molecular Formula: C27H24ClN5O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.13
• IUPAC Name: [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H24ClN5O3S/c1-17-4-12-23(13-5-17)33-26(21-6-10-22(28)11-7-21)31-32-27(33)37-16-25(35)30-29-18(2)20-8-14-24(15-9-20)36-19(3)34/h4-15H,16H2,1-3H3,(H,30,35)
• InChIKey: DWMHZQWGAJWMFB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 3133032) is [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

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

The canonical SMILES for [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1.

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

The InChIKey is DWMHZQWGAJWMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-17-4-12-23(13-5-17)33-26(21-6-10-22(28)11-7-21)31-32-27(33)37-16-25(35)30-29-18(2)20-8-14-24(15-9-20)36-19(3)34/h4-15H,16H2,1-3H3,(H,30,35).

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

[4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 534.04 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 3133032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).