1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate

C23H20Cl2F3N7O4 — CID 138611295

IUPAC1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cn1
InChIInChI=1S/C23H20Cl2F3N7O4/c1-12(39-13(2)36)20-30-18(31-35(20)19-8-7-16(25)9-29-19)11-34-22(38)33(10-17(37)23(26,27)28)21(32-34)14-3-5-15(24)6-4-14/h3-9,12,17,37H,10-11H2,1-2H3
InChIKeyUBCVFBNYSCXADP-UHFFFAOYSA-N
MW586.36 g/mol
LogP3.59
Rot. Bonds8

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

1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate (PubChem CID 138611295) has the molecular formula C23H20Cl2F3N7O4 and a molecular weight of 586.36 g/mol. Its IUPAC name is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate.

Molecular Properties

Compound Name1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate
PubChem CID138611295
Molecular FormulaC23H20Cl2F3N7O4
Molecular Weight586.36 g/mol
Exact Mass585.09
IUPAC Name1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cn1
InChIInChI=1S/C23H20Cl2F3N7O4/c1-12(39-13(2)36)20-30-18(31-35(20)19-8-7-16(25)9-29-19)11-34-22(38)33(10-17(37)23(26,27)28)21(32-34)14-3-5-15(24)6-4-14/h3-9,12,17,37H,10-11H2,1-2H3
InChIKeyUBCVFBNYSCXADP-UHFFFAOYSA-N
XLogP3.59
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate?
The IUPAC name of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate (CID 138611295) is 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate.
What is the SMILES notation for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate?
The canonical SMILES for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate is CC(=O)OC(C)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cn1.
What is the InChIKey of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate?
The InChIKey is UBCVFBNYSCXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N7O4/c1-12(39-13(2)36)20-30-18(31-35(20)19-8-7-16(25)9-29-19)11-34-22(38)33(10-17(37)23(26,27)28)21(32-34)14-3-5-15(24)6-4-14/h3-9,12,17,37H,10-11H2,1-2H3.
What are the key properties of 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate?
1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate has a molecular weight of 586.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl acetate is sourced from PubChem (CID 138611295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).