N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide

C21H18ClF3N8O3 — CID 155165767

About N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide (PubChem CID 155165767) has the molecular formula C21H18ClF3N8O3 and a molecular weight of 522.88 g/mol. Its IUPAC name is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide
• PubChem CID: 155165767
• Molecular Formula: C21H18ClF3N8O3
• Molecular Weight: 522.88 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C21H18ClF3N8O3/c1-12(34)28-15-6-7-26-8-16(15)33-11-27-18(29-33)10-32-20(36)31(9-17(35)21(23,24)25)19(30-32)13-2-4-14(22)5-3-13/h2-8,11,17,35H,9-10H2,1H3,(H,26,28,34)
• InChIKey: XFARZHSAJRGPOE-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.88
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide (CID 155165767) is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide.

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

The canonical SMILES for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide is CC(=O)Nc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

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

The InChIKey is XFARZHSAJRGPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N8O3/c1-12(34)28-15-6-7-26-8-16(15)33-11-27-18(29-33)10-32-20(36)31(9-17(35)21(23,24)25)19(30-32)13-2-4-14(22)5-3-13/h2-8,11,17,35H,9-10H2,1H3,(H,26,28,34).

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

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide has a molecular weight of 522.88 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide is sourced from PubChem (CID 155165767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).