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

C22H19F6N3O — CID 19707308

IUPAC4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19F6N3O/c1-2-10-31-20(32)30(14-15-6-4-3-5-7-15)19(29-31)9-8-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h2-7,11-13H,1,8-10,14H2
InChIKeyJDGGVPYLAZNIHC-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.10
Rot. Bonds7

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

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one (PubChem CID 19707308) has the molecular formula C22H19F6N3O and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
PubChem CID19707308
Molecular FormulaC22H19F6N3O
Molecular Weight455.40 g/mol
Exact Mass455.14
IUPAC Name4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19F6N3O/c1-2-10-31-20(32)30(14-15-6-4-3-5-7-15)19(29-31)9-8-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h2-7,11-13H,1,8-10,14H2
InChIKeyJDGGVPYLAZNIHC-UHFFFAOYSA-N
XLogP5.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
CID 19707304
2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
CID 15295112
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 15295128
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
CID 15295125
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031
4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
CID 56673933
2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199739
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
CID 138757291
CID 54190272
CID 54190272
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
1-benzyl-6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 102596732

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one (CID 19707308) is 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one is C=CCn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one?
The InChIKey is JDGGVPYLAZNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O/c1-2-10-31-20(32)30(14-15-6-4-3-5-7-15)19(29-31)9-8-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h2-7,11-13H,1,8-10,14H2.
What are the key properties of 4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one?
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one has a molecular weight of 455.40 g/mol, XLogP of 5.10, 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-prop-2-enyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).