2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione

C24H15F3N4O4 — CID 138680796

IUPAC2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H15F3N4O4/c25-24(26,27)35-18-11-9-17(10-12-18)30-14-28-21(29-30)16-7-5-15(6-8-16)13-34-31-22(32)19-3-1-2-4-20(19)23(31)33/h1-12,14H,13H2
InChIKeyZDTGYWHORPERGU-UHFFFAOYSA-N
MW480.40 g/mol
LogP4.56
Rot. Bonds6

About 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione

2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 138680796) has the molecular formula C24H15F3N4O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID138680796
Molecular FormulaC24H15F3N4O4
Molecular Weight480.40 g/mol
Exact Mass480.10
IUPAC Name2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H15F3N4O4/c25-24(26,27)35-18-11-9-17(10-12-18)30-14-28-21(29-30)16-7-5-15(6-8-16)13-34-31-22(32)19-3-1-2-4-20(19)23(31)33/h1-12,14H,13H2
InChIKeyZDTGYWHORPERGU-UHFFFAOYSA-N
XLogP4.56
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
CID 90438212
3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one
CID 123343509
O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
(3-phenylphenyl) 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159392465
1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
CID 118686465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione (CID 138680796) is 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is ZDTGYWHORPERGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O4/c25-24(26,27)35-18-11-9-17(10-12-18)30-14-28-21(29-30)16-7-5-15(6-8-16)13-34-31-22(32)19-3-1-2-4-20(19)23(31)33/h1-12,14H,13H2.
What are the key properties of 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione?
2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 480.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 138680796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).