4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one

C25H29ClF3N7O2Si — CID 150552700

About 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one

4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 150552700) has the molecular formula C25H29ClF3N7O2Si and a molecular weight of 580.09 g/mol. Its IUPAC name is 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one
• PubChem CID: 150552700
• Molecular Formula: C25H29ClF3N7O2Si
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ccccn3)n2)c1=O)C(F)(F)F
• InChI: InChI=1S/C25H29ClF3N7O2Si/c1-24(2,3)39(4,5)38-19(25(27,28)29)14-34-22(17-9-11-18(26)12-10-17)33-35(23(34)37)15-20-31-16-36(32-20)21-8-6-7-13-30-21/h6-13,16,19H,14-15H2,1-5H3/t19-/m0/s1
• InChIKey: IIFBNGSPRVQOKP-IBGZPJMESA-N
• XLogP: 5.34
• TPSA: 92.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one (CID 150552700) is 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one is CC(C)(C)[Si](C)(C)O[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ccccn3)n2)c1=O)C(F)(F)F.

What is the InChIKey of 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one?

The InChIKey is IIFBNGSPRVQOKP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClF3N7O2Si/c1-24(2,3)39(4,5)38-19(25(27,28)29)14-34-22(17-9-11-18(26)12-10-17)33-35(23(34)37)15-20-31-16-36(32-20)21-8-6-7-13-30-21/h6-13,16,19H,14-15H2,1-5H3/t19-/m0/s1.

What are the key properties of 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one?

4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 580.09 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-[(1-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 150552700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).