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

C25H26Cl2F3N7O2 — CID 142564014

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

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564014) has the molecular formula C25H26Cl2F3N7O2 and a molecular weight of 584.43 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 142564014
• Molecular Formula: C25H26Cl2F3N7O2
• Molecular Weight: 584.43 g/mol
• Exact Mass: 583.15
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CC(C)(C)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1Cl
• InChI: InChI=1S/C25H26Cl2F3N7O2/c1-24(2,3)14-31-22-32-20(33-37(22)18-7-5-4-6-17(18)27)13-36-23(39)35(12-19(38)25(28,29)30)21(34-36)15-8-10-16(26)11-9-15/h4-11,19,38H,12-14H2,1-3H3,(H,31,32,33)/t19-/m0/s1
• InChIKey: DFGXRXNOHBIYHC-IBGZPJMESA-N
• XLogP: 5.03
• TPSA: 102.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564014) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC(C)(C)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1Cl.

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

The InChIKey is DFGXRXNOHBIYHC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26Cl2F3N7O2/c1-24(2,3)14-31-22-32-20(33-37(22)18-7-5-4-6-17(18)27)13-36-23(39)35(12-19(38)25(28,29)30)21(34-36)15-8-10-16(26)11-9-15/h4-11,19,38H,12-14H2,1-3H3,(H,31,32,33)/t19-/m0/s1.

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

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 584.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).