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

C22H17Cl2F3N6O3 — CID 138629456

IUPAC5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
SMILESC[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,34H,10-11H2,1H3/t12-/m0/s1
InChIKeyOUXBXFFYUGNABW-LBPRGKRZSA-N
MW541.32 g/mol
LogP3.83
Rot. Bonds7

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

5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one (PubChem CID 138629456) has the molecular formula C22H17Cl2F3N6O3 and a molecular weight of 541.32 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
PubChem CID138629456
Molecular FormulaC22H17Cl2F3N6O3
Molecular Weight541.32 g/mol
Exact Mass540.07
IUPAC Name5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one
SMILESC[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,34H,10-11H2,1H3/t12-/m0/s1
InChIKeyOUXBXFFYUGNABW-LBPRGKRZSA-N
XLogP3.83
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one (CID 138629456) is 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one is C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
The InChIKey is OUXBXFFYUGNABW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,34H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one has a molecular weight of 541.32 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 138629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).