2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide

C30H23Cl2N5O2S — CID 6891869

About 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6891869) has the molecular formula C30H23Cl2N5O2S and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6891869
• Molecular Formula: C30H23Cl2N5O2S
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.09
• IUPAC Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H23Cl2N5O2S/c31-24-10-8-23(9-11-24)29-35-36-30(37(29)26-14-12-25(32)13-15-26)40-20-28(38)34-33-18-21-6-16-27(17-7-21)39-19-22-4-2-1-3-5-22/h1-18H,19-20H2,(H,34,38)/b33-18+
• InChIKey: RBUVWVBCLVMDGQ-DPNNOFEESA-N
• XLogP: 7.06
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6891869) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

The InChIKey is RBUVWVBCLVMDGQ-DPNNOFEESA-N. The full InChI is InChI=1S/C30H23Cl2N5O2S/c31-24-10-8-23(9-11-24)29-35-36-30(37(29)26-14-12-25(32)13-15-26)40-20-28(38)34-33-18-21-6-16-27(17-7-21)39-19-22-4-2-1-3-5-22/h1-18H,19-20H2,(H,34,38)/b33-18+.

What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide?

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 588.52 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6891869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).