2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide

C19H17Cl3N6OS — CID 41259748

About 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide

2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 41259748) has the molecular formula C19H17Cl3N6OS and a molecular weight of 483.81 g/mol. Its IUPAC name is 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 41259748
• Molecular Formula: C19H17Cl3N6OS
• Molecular Weight: 483.81 g/mol
• Exact Mass: 482.03
• IUPAC Name: 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: C[C@@H](SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc(N)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C19H17Cl3N6OS/c1-10(30-9-16(29)25-15-8-13(21)12(20)7-14(15)22)17-26-18(23)28-19(27-17)24-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,25,29)(H3,23,24,26,27,28)/t10-/m1/s1
• InChIKey: UCOJELWUHWUUFS-SNVBAGLBSA-N
• XLogP: 5.59
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.81
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide (CID 41259748) is 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is C[C@@H](SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc(N)nc(Nc2ccccc2)n1.

What is the InChIKey of 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is UCOJELWUHWUUFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17Cl3N6OS/c1-10(30-9-16(29)25-15-8-13(21)12(20)7-14(15)22)17-26-18(23)28-19(27-17)24-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,25,29)(H3,23,24,26,27,28)/t10-/m1/s1.

What are the key properties of 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide?

2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 483.81 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 41259748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).