5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one

C29H27ClF3N3O3 — CID 158095262

IUPAC5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2c(-c3ccc(Cl)cc3)nn(CC(=O)CC(C)(C)c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-28(2,21-5-4-6-22(15-21)29(31,32)33)16-24(37)18-36-27(38)35(17-19-7-13-25(39-3)14-8-19)26(34-36)20-9-11-23(30)12-10-20/h4-15H,16-18H2,1-3H3
InChIKeyFOOYBVKZMPWLTA-UHFFFAOYSA-N
MW558.00 g/mol
LogP6.38
Rot. Bonds9

About 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one (PubChem CID 158095262) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
PubChem CID158095262
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Name5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2c(-c3ccc(Cl)cc3)nn(CC(=O)CC(C)(C)c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C29H27ClF3N3O3/c1-28(2,21-5-4-6-22(15-21)29(31,32)33)16-24(37)18-36-27(38)35(17-19-7-13-25(39-3)14-8-19)26(34-36)20-9-11-23(30)12-10-20/h4-15H,16-18H2,1-3H3
InChIKeyFOOYBVKZMPWLTA-UHFFFAOYSA-N
XLogP6.38
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-4-[(2,6-difluorophenyl)methyl]-2-[4-methyl-4-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 159163968
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 58012049
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160752621
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012186
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011768
2-[3-(4-chlorophenyl)-4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58011872
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate
CID 59536844
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
methyl 2-[[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]-2-methylpropanoate
CID 56932613
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one (CID 158095262) is 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one is COc1ccc(Cn2c(-c3ccc(Cl)cc3)nn(CC(=O)CC(C)(C)c3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
The InChIKey is FOOYBVKZMPWLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-28(2,21-5-4-6-22(15-21)29(31,32)33)16-24(37)18-36-27(38)35(17-19-7-13-25(39-3)14-8-19)26(34-36)20-9-11-23(30)12-10-20/h4-15H,16-18H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one has a molecular weight of 558.00 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]-2-[4-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158095262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).