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

C27H35N5O3S — CID 4222116

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

N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide (PubChem CID 4222116) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide.

Molecular Properties

• Compound Name: N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide
• PubChem CID: 4222116
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide
• SMILES: CCCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H35N5O3S/c1-4-5-6-7-8-9-14-25(33)28-21(3)26-29-30-27(36-19-22-13-11-10-12-20(22)2)31(26)23-15-17-24(18-16-23)32(34)35/h10-13,15-18,21H,4-9,14,19H2,1-3H3,(H,28,33)
• InChIKey: LRQBFJYASHBOTD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide?

The IUPAC name of N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide (CID 4222116) is N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide.

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

The canonical SMILES for N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide is CCCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2C)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]nonanamide?

The InChIKey is LRQBFJYASHBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-4-5-6-7-8-9-14-25(33)28-21(3)26-29-30-27(36-19-22-13-11-10-12-20(22)2)31(26)23-15-17-24(18-16-23)32(34)35/h10-13,15-18,21H,4-9,14,19H2,1-3H3,(H,28,33).

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

N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide has a molecular weight of 509.68 g/mol, XLogP of 6.70, 14 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]nonanamide is sourced from PubChem (CID 4222116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).