5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C23H19ClF6N6O4 — CID 146479201

IUPAC5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCOC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H19ClF6N6O4/c1-40-20(38)19-31-17(32-36(19)15-5-3-2-4-14(15)22(25,26)27)11-35-21(39)34(10-16(37)23(28,29)30)18(33-35)12-6-8-13(24)9-7-12/h2-9,16,20,37-38H,10-11H2,1H3/t16-,20?/m0/s1
InChIKeyRWVHWCGQZNUIPL-DJZRFWRSSA-N
MW592.88 g/mol
LogP3.57
Rot. Bonds8

About 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 146479201) has the molecular formula C23H19ClF6N6O4 and a molecular weight of 592.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID146479201
Molecular FormulaC23H19ClF6N6O4
Molecular Weight592.88 g/mol
Exact Mass592.11
IUPAC Name5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCOC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H19ClF6N6O4/c1-40-20(38)19-31-17(32-36(19)15-5-3-2-4-14(15)22(25,26)27)11-35-21(39)34(10-16(37)23(28,29)30)18(33-35)12-6-8-13(24)9-7-12/h2-9,16,20,37-38H,10-11H2,1H3/t16-,20?/m0/s1
InChIKeyRWVHWCGQZNUIPL-DJZRFWRSSA-N
XLogP3.57
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.88
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 146479201) is 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is COC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is RWVHWCGQZNUIPL-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H19ClF6N6O4/c1-40-20(38)19-31-17(32-36(19)15-5-3-2-4-14(15)22(25,26)27)11-35-21(39)34(10-16(37)23(28,29)30)18(33-35)12-6-8-13(24)9-7-12/h2-9,16,20,37-38H,10-11H2,1H3/t16-,20?/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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 592.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[5-[hydroxy(methoxy)methyl]-1-[2-(trifluoromethyl)phenyl]-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 146479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).