N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21ClN6O4S — CID 6886652

About N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6886652) has the molecular formula C25H21ClN6O4S and a molecular weight of 537.00 g/mol. Its IUPAC name is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6886652
• Molecular Formula: C25H21ClN6O4S
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H21ClN6O4S/c1-16-3-7-19(8-4-16)31-24(17-5-10-21(36-2)11-6-17)29-30-25(31)37-15-23(33)28-27-14-18-13-20(32(34)35)9-12-22(18)26/h3-14H,15H2,1-2H3,(H,28,33)/b27-14+
• InChIKey: JJMCIGRPUPAHGG-MZJWZYIUSA-N
• XLogP: 5.06
• TPSA: 124.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6886652) is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JJMCIGRPUPAHGG-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21ClN6O4S/c1-16-3-7-19(8-4-16)31-24(17-5-10-21(36-2)11-6-17)29-30-25(31)37-15-23(33)28-27-14-18-13-20(32(34)35)9-12-22(18)26/h3-14H,15H2,1-2H3,(H,28,33)/b27-14+.

What are the key properties of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 537.00 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6886652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).