2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C30H21Cl3F3N3O2 — CID 123882317

IUPAC2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(-c3ccccc3Cl)cc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C30H21Cl3F3N3O2/c31-22-11-9-19(10-12-22)28-37-39(29(41)38(28)17-27(40)30(34,35)36)16-18-13-20(23-5-1-3-7-25(23)32)15-21(14-18)24-6-2-4-8-26(24)33/h1-15,27,40H,16-17H2
InChIKeyBJPXWNPLQHCOGP-UHFFFAOYSA-N
MW618.87 g/mol
LogP7.98
Rot. Bonds7

About 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 123882317) has the molecular formula C30H21Cl3F3N3O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
PubChem CID123882317
Molecular FormulaC30H21Cl3F3N3O2
Molecular Weight618.87 g/mol
Exact Mass617.07
IUPAC Name2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(-c3ccccc3Cl)cc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
InChIInChI=1S/C30H21Cl3F3N3O2/c31-22-11-9-19(10-12-22)28-37-39(29(41)38(28)17-27(40)30(34,35)36)16-18-13-20(23-5-1-3-7-25(23)32)15-21(14-18)24-6-2-4-8-26(24)33/h1-15,27,40H,16-17H2
InChIKeyBJPXWNPLQHCOGP-UHFFFAOYSA-N
XLogP7.98
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
CID 86690916
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-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
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
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
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
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 154621996
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
CID 145395332
5-(4-chlorophenyl)-2-[[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 123276323
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-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564014
2-[[1-alumanyl-5-[(1R)-1-hydroxyethyl]-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 147651382

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 123882317) is 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2cc(-c3ccccc3Cl)cc(-c3ccccc3Cl)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.
What is the InChIKey of 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
The InChIKey is BJPXWNPLQHCOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl3F3N3O2/c31-22-11-9-19(10-12-22)28-37-39(29(41)38(28)17-27(40)30(34,35)36)16-18-13-20(23-5-1-3-7-25(23)32)15-21(14-18)24-6-2-4-8-26(24)33/h1-15,27,40H,16-17H2.
What are the key properties of 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?
2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 618.87 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(2-chlorophenyl)phenyl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 123882317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).