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

C26H25Cl2F3N8O3 — CID 142564073

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C1CCCN1CCNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1Cl
InChIInChI=1S/C26H25Cl2F3N8O3/c27-17-9-7-16(8-10-17)23-35-38(25(42)37(23)14-20(40)26(29,30)31)15-21-33-24(32-11-13-36-12-3-6-22(36)41)39(34-21)19-5-2-1-4-18(19)28/h1-2,4-5,7-10,20,40H,3,6,11-15H2,(H,32,33,34)/t20-/m0/s1
InChIKeyLXZOYJURVMKLSK-FQEVSTJZSA-N
MW625.44 g/mol
LogP3.61
Rot. Bonds10

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-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-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564073) has the molecular formula C26H25Cl2F3N8O3 and a molecular weight of 625.44 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564073
Molecular FormulaC26H25Cl2F3N8O3
Molecular Weight625.44 g/mol
Exact Mass624.14
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C1CCCN1CCNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1Cl
InChIInChI=1S/C26H25Cl2F3N8O3/c27-17-9-7-16(8-10-17)23-35-38(25(42)37(23)14-20(40)26(29,30)31)15-21-33-24(32-11-13-36-12-3-6-22(36)41)39(34-21)19-5-2-1-4-18(19)28/h1-2,4-5,7-10,20,40H,3,6,11-15H2,(H,32,33,34)/t20-/m0/s1
InChIKeyLXZOYJURVMKLSK-FQEVSTJZSA-N
XLogP3.61
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 154621996
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
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 155052720
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301540
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155045409
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(1-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 139579577
1-[2-(2-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]pyrrolidine-3-carboxamide
CID 155071634
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155045423
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564080
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155045516
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564031
N-[1-[2-(2-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]-2-hydroxyethyl]methanesulfonamide
CID 142564164

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-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-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564073) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-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-oxopyrrolidin-1-yl)ethylamino]-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-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=C1CCCN1CCNc1nc(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-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is LXZOYJURVMKLSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25Cl2F3N8O3/c27-17-9-7-16(8-10-17)23-35-38(25(42)37(23)14-20(40)26(29,30)31)15-21-33-24(32-11-13-36-12-3-6-22(36)41)39(34-21)19-5-2-1-4-18(19)28/h1-2,4-5,7-10,20,40H,3,6,11-15H2,(H,32,33,34)/t20-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-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-oxopyrrolidin-1-yl)ethylamino]-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 625.44 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-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 142564073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).