N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C31H23ClN8OS — CID 2815951

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2815951) has the molecular formula C31H23ClN8OS and a molecular weight of 591.10 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 2815951
• Molecular Formula: C31H23ClN8OS
• Molecular Weight: 591.10 g/mol
• Exact Mass: 590.14
• IUPAC Name: N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H23ClN8OS/c32-25-13-11-22(12-14-25)29-24(20-39(38-29)26-7-3-1-4-8-26)19-34-35-28(41)21-42-31-37-36-30(23-15-17-33-18-16-23)40(31)27-9-5-2-6-10-27/h1-20H,21H2,(H,35,41)
• InChIKey: JESBYGMCLITBEO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.10
LogP ≤ 5	6.08
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'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2815951) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.

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

The InChIKey is JESBYGMCLITBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN8OS/c32-25-13-11-22(12-14-25)29-24(20-39(38-29)26-7-3-1-4-8-26)19-34-35-28(41)21-42-31-37-36-30(23-15-17-33-18-16-23)40(31)27-9-5-2-6-10-27/h1-20H,21H2,(H,35,41).

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

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 591.10 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2815951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).