(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

C21H17N5O4S — CID 40591520

About (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 40591520) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 40591520
• Molecular Formula: C21H17N5O4S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.10
• IUPAC Name: (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H17N5O4S/c1-14(20(27)22-15-9-11-17(12-10-15)26(28)29)31-21-24-23-19(18-8-5-13-30-18)25(21)16-6-3-2-4-7-16/h2-14H,1H3,(H,22,27)/t14-/m1/s1
• InChIKey: HZWXGNAOQIOOFP-CQSZACIVSA-N
• XLogP: 4.55
• TPSA: 116.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	4.55
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 (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 40591520) is (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

What is the SMILES notation for (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The canonical SMILES for (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The InChIKey is HZWXGNAOQIOOFP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-14(20(27)22-15-9-11-17(12-10-15)26(28)29)31-21-24-23-19(18-8-5-13-30-18)25(21)16-6-3-2-4-7-16/h2-14H,1H3,(H,22,27)/t14-/m1/s1.

What are the key properties of (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 435.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 40591520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).