2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C21H19Cl2F3N8O3 — CID 162460468

IUPAC2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESN[C@H](CO)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2F3N8O3/c22-12-5-3-11(4-6-12)17-31-33(20(37)32(17)8-15(36)21(24,25)26)9-16-29-19(14(27)10-35)34(30-16)18-13(23)2-1-7-28-18/h1-7,14-15,35-36H,8-10,27H2/t14-,15+/m1/s1
InChIKeyGNLBCHZQIVDCGE-CABCVRRESA-N
MW559.34 g/mol
LogP1.96
Rot. Bonds8

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

2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 162460468) has the molecular formula C21H19Cl2F3N8O3 and a molecular weight of 559.34 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID162460468
Molecular FormulaC21H19Cl2F3N8O3
Molecular Weight559.34 g/mol
Exact Mass558.09
IUPAC Name2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESN[C@H](CO)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl2F3N8O3/c22-12-5-3-11(4-6-12)17-31-33(20(37)32(17)8-15(36)21(24,25)26)9-16-29-19(14(27)10-35)34(30-16)18-13(23)2-1-7-28-18/h1-7,14-15,35-36H,8-10,27H2/t14-,15+/m1/s1
InChIKeyGNLBCHZQIVDCGE-CABCVRRESA-N
XLogP1.96
TPSA149.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-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

2-[[5-(1-aminoethyl)-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155071336
5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155045447
5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564075
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-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid
CID 172828171
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carbohydrazide
CID 142564303
methyl 2-[5-carbamoyl-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]pyridine-3-carboxylate
CID 138558979
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
4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297105
4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
CID 175297107
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
ethyl 3-[5-bromo-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylate
CID 155071486

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 162460468) is 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is N[C@H](CO)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is GNLBCHZQIVDCGE-CABCVRRESA-N. The full InChI is InChI=1S/C21H19Cl2F3N8O3/c22-12-5-3-11(4-6-12)17-31-33(20(37)32(17)8-15(36)21(24,25)26)9-16-29-19(14(27)10-35)34(30-16)18-13(23)2-1-7-28-18/h1-7,14-15,35-36H,8-10,27H2/t14-,15+/m1/s1.
What are the key properties of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 559.34 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162460468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).