N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide

C28H23N5O4S — CID 4311412

About N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide

N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide (PubChem CID 4311412) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 4311412
• Molecular Formula: C28H23N5O4S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide
• SMILES: COc1cccc(CSc2nnc(CNC(=O)c3ccc4ccccc4c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C28H23N5O4S/c1-37-25-8-4-5-19(15-25)18-38-28-31-30-26(32(28)23-11-13-24(14-12-23)33(35)36)17-29-27(34)22-10-9-20-6-2-3-7-21(20)16-22/h2-16H,17-18H2,1H3,(H,29,34)
• InChIKey: FINOBZFKVKBVOF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.56
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-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide (CID 4311412) is N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide is COc1cccc(CSc2nnc(CNC(=O)c3ccc4ccccc4c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is FINOBZFKVKBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-37-25-8-4-5-19(15-25)18-38-28-31-30-26(32(28)23-11-13-24(14-12-23)33(35)36)17-29-27(34)22-10-9-20-6-2-3-7-21(20)16-22/h2-16H,17-18H2,1H3,(H,29,34).

What are the key properties of N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide?

N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 4311412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).