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

C29H25N5O3S — CID 3990357

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

N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide (PubChem CID 3990357) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
• PubChem CID: 3990357
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccc3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H25N5O3S/c1-19-8-3-4-10-22(19)18-38-29-32-31-27(33(29)23-14-16-24(17-15-23)34(36)37)20(2)30-28(35)26-13-7-11-21-9-5-6-12-25(21)26/h3-17,20H,18H2,1-2H3,(H,30,35)
• InChIKey: OMOBIQBFFNLFMY-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide?

The IUPAC name of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide (CID 3990357) is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide.

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

The canonical SMILES for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccc3ccccc23)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OMOBIQBFFNLFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-19-8-3-4-10-22(19)18-38-29-32-31-27(33(29)23-14-16-24(17-15-23)34(36)37)20(2)30-28(35)26-13-7-11-21-9-5-6-12-25(21)26/h3-17,20H,18H2,1-2H3,(H,30,35).

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

N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3990357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).