S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate

C21H19Cl3N4O2S — CID 20677588

About S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate

S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate (PubChem CID 20677588) has the molecular formula C21H19Cl3N4O2S and a molecular weight of 497.84 g/mol. Its IUPAC name is S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate.

Molecular Properties

• Compound Name: S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate
• PubChem CID: 20677588
• Molecular Formula: C21H19Cl3N4O2S
• Molecular Weight: 497.84 g/mol
• Exact Mass: 496.03
• IUPAC Name: S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate
• SMILES: O=C(Nc1ccc(Cl)cc1)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
• InChI: InChI=1S/C21H19Cl3N4O2S/c22-15-5-7-16(8-6-15)27-19(29)31-18-25-13-26-28(18)12-21(30,20(24)9-10-20)11-14-3-1-2-4-17(14)23/h1-8,13,30H,9-12H2,(H,27,29)
• InChIKey: CYJCWBFWIIIYST-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.84
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate?

The IUPAC name of S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate (CID 20677588) is S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate.

What is the SMILES notation for S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate?

The canonical SMILES for S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate is O=C(Nc1ccc(Cl)cc1)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1.

What is the InChIKey of S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate?

The InChIKey is CYJCWBFWIIIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2S/c22-15-5-7-16(8-6-15)27-19(29)31-18-25-13-26-28(18)12-21(30,20(24)9-10-20)11-14-3-1-2-4-17(14)23/h1-8,13,30H,9-12H2,(H,27,29).

What are the key properties of S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate?

S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate has a molecular weight of 497.84 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]] N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 20677588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).