[(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H16Cl2N4O3S — CID 7725835

About [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7725835) has the molecular formula C16H16Cl2N4O3S and a molecular weight of 415.30 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 7725835
• Molecular Formula: C16H16Cl2N4O3S
• Molecular Weight: 415.30 g/mol
• Exact Mass: 414.03
• IUPAC Name: [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: C=CCn1c(SCC(=O)O[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C16H16Cl2N4O3S/c1-3-6-22-15(11-5-4-10(17)7-12(11)18)20-21-16(22)26-8-13(23)25-9(2)14(19)24/h3-5,7,9H,1,6,8H2,2H3,(H2,19,24)/t9-/m1/s1
• InChIKey: GAXFYXAOGNEBDM-SECBINFHSA-N
• XLogP: 2.95
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.30
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7725835) is [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(SCC(=O)O[C@H](C)C(N)=O)nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is GAXFYXAOGNEBDM-SECBINFHSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3S/c1-3-6-22-15(11-5-4-10(17)7-12(11)18)20-21-16(22)26-8-13(23)25-9(2)14(19)24/h3-5,7,9H,1,6,8H2,2H3,(H2,19,24)/t9-/m1/s1.

What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

[(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 415.30 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7725835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).