[2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate

C22H18Cl2F3N7O4 — CID 142564121

About [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate

[2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate (PubChem CID 142564121) has the molecular formula C22H18Cl2F3N7O4 and a molecular weight of 572.33 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate
• PubChem CID: 142564121
• Molecular Formula: C22H18Cl2F3N7O4
• Molecular Weight: 572.33 g/mol
• Exact Mass: 571.07
• IUPAC Name: [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate
• SMILES: NC(=O)OCc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
• InChI: InChI=1S/C22H18Cl2F3N7O4/c23-13-6-4-12(5-7-13)19-31-33(21(37)32(19)9-16(35)22(25,26)27)10-17-29-18(11-38-20(28)36)34(30-17)15-3-1-2-14(24)8-15/h1-8,16,35H,9-11H2,(H2,28,36)/t16-/m0/s1
• InChIKey: AZSOECNAKKQDBJ-INIZCTEOSA-N
• XLogP: 3.17
• TPSA: 143.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.33
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate?

The IUPAC name of [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate (CID 142564121) is [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate is NC(=O)OCc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1.

What is the InChIKey of [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate?

The InChIKey is AZSOECNAKKQDBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O4/c23-13-6-4-12(5-7-13)19-31-33(21(37)32(19)9-16(35)22(25,26)27)10-17-29-18(11-38-20(28)36)34(30-17)15-3-1-2-14(24)8-15/h1-8,16,35H,9-11H2,(H2,28,36)/t16-/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate?

[2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate has a molecular weight of 572.33 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]methyl carbamate is sourced from PubChem (CID 142564121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).