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

C23H21N5O5S — CID 136906180

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

(2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 136906180) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
• PubChem CID: 136906180
• Molecular Formula: C23H21N5O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(O)cc2)n1Cc1ccco1
• InChI: InChI=1S/C23H21N5O5S/c1-14-5-8-17(28(31)32)12-20(14)24-22(30)15(2)34-23-26-25-21(16-6-9-18(29)10-7-16)27(23)13-19-4-3-11-33-19/h3-12,15,29H,13H2,1-2H3,(H,24,30)/t15-/m1/s1
• InChIKey: LWOFSIVECVEFJA-OAHLLOKOSA-N
• XLogP: 4.63
• TPSA: 136.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide?

The IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (CID 136906180) is (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.

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

The canonical SMILES for (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(O)cc2)n1Cc1ccco1.

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

The InChIKey is LWOFSIVECVEFJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-14-5-8-17(28(31)32)12-20(14)24-22(30)15(2)34-23-26-25-21(16-6-9-18(29)10-7-16)27(23)13-19-4-3-11-33-19/h3-12,15,29H,13H2,1-2H3,(H,24,30)/t15-/m1/s1.

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

(2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 479.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 136906180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).