N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C29H22FN5O4S — CID 42810469

About N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 42810469) has the molecular formula C29H22FN5O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 42810469
• Molecular Formula: C29H22FN5O4S
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.14
• IUPAC Name: N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: COc1ccc(-n2c(SCc3ccc(C(=O)Nc4cccc(F)c4)cc3)nnc2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C29H22FN5O4S/c1-39-26-15-13-24(14-16-26)34-27(20-9-11-25(12-10-20)35(37)38)32-33-29(34)40-18-19-5-7-21(8-6-19)28(36)31-23-4-2-3-22(30)17-23/h2-17H,18H2,1H3,(H,31,36)
• InChIKey: XJXIPFFBHFZFHY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 42810469) is N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COc1ccc(-n2c(SCc3ccc(C(=O)Nc4cccc(F)c4)cc3)nnc2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is XJXIPFFBHFZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O4S/c1-39-26-15-13-24(14-16-26)34-27(20-9-11-25(12-10-20)35(37)38)32-33-29(34)40-18-19-5-7-21(8-6-19)28(36)31-23-4-2-3-22(30)17-23/h2-17H,18H2,1H3,(H,31,36).

What are the key properties of N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 555.59 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42810469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).