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

C24H21N5O4S — CID 135627165

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

(2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 135627165) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 135627165
• Molecular Formula: C24H21N5O4S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.13
• IUPAC Name: (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21N5O4S/c1-16(23(31)25-19-9-11-20(12-10-19)29(32)33)34-24-27-26-22(18-7-13-21(30)14-8-18)28(24)15-17-5-3-2-4-6-17/h2-14,16,30H,15H2,1H3,(H,25,31)/t16-/m1/s1
• InChIKey: XMIXASDDCJQXRG-MRXNPFEDSA-N
• XLogP: 4.73
• TPSA: 123.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
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-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 135627165) is (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is C[C@@H](Sc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is XMIXASDDCJQXRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-16(23(31)25-19-9-11-20(12-10-19)29(32)33)34-24-27-26-22(18-7-13-21(30)14-8-18)28(24)15-17-5-3-2-4-6-17/h2-14,16,30H,15H2,1H3,(H,25,31)/t16-/m1/s1.

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

(2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 475.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 135627165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).