4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one

C26H19Cl2F6N3O — CID 19707304

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(Cl)c(Cl)c2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C26H19Cl2F6N3O/c27-21-8-6-18(12-22(21)28)15-37-24(38)36(14-16-4-2-1-3-5-16)23(35-37)9-7-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h1-6,8,10-13H,7,9,14-15H2
InChIKeyKBLVKCIAIHBQJK-UHFFFAOYSA-N
MW574.35 g/mol
LogP7.27
Rot. Bonds7

About 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 19707304) has the molecular formula C26H19Cl2F6N3O and a molecular weight of 574.35 g/mol. Its IUPAC name is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID19707304
Molecular FormulaC26H19Cl2F6N3O
Molecular Weight574.35 g/mol
Exact Mass573.08
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(Cl)c(Cl)c2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C26H19Cl2F6N3O/c27-21-8-6-18(12-22(21)28)15-37-24(38)36(14-16-4-2-1-3-5-16)23(35-37)9-7-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h1-6,8,10-13H,7,9,14-15H2
InChIKeyKBLVKCIAIHBQJK-UHFFFAOYSA-N
XLogP7.27
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.35
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one (CID 19707304) is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one is O=c1n(Cc2ccc(Cl)c(Cl)c2)nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is KBLVKCIAIHBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F6N3O/c27-21-8-6-18(12-22(21)28)15-37-24(38)36(14-16-4-2-1-3-5-16)23(35-37)9-7-17-10-19(25(29,30)31)13-20(11-17)26(32,33)34/h1-6,8,10-13H,7,9,14-15H2.
What are the key properties of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one?
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 574.35 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 19707304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).