(2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

C16H23N5O4S — CID 9384065

About (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 9384065) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 9384065
• Molecular Formula: C16H23N5O4S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.15
• IUPAC Name: (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2OC)n1N
• InChI: InChI=1S/C16H23N5O4S/c1-10(15(22)18-7-8-23-2)26-16-20-19-14(21(16)17)12-6-5-11(24-3)9-13(12)25-4/h5-6,9-10H,7-8,17H2,1-4H3,(H,18,22)/t10-/m0/s1
• InChIKey: ONJDVKDNQQDPNM-JTQLQIEISA-N
• XLogP: 0.92
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (CID 9384065) is (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2OC)n1N.

What is the InChIKey of (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?

The InChIKey is ONJDVKDNQQDPNM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-10(15(22)18-7-8-23-2)26-16-20-19-14(21(16)17)12-6-5-11(24-3)9-13(12)25-4/h5-6,9-10H,7-8,17H2,1-4H3,(H,18,22)/t10-/m0/s1.

What are the key properties of (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?

(2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 381.46 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-5-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 9384065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).