3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide

C28H23F3N6O2 — CID 167859084

IUPAC3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide
SMILESO=C(NCCCc1cn(-c2ccccc2C(F)(F)F)nn1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)23-14-6-7-15-24(23)36-18-20(33-35-36)11-8-16-32-26(38)25-21-12-4-5-13-22(21)27(39)37(34-25)17-19-9-2-1-3-10-19/h1-7,9-10,12-15,18H,8,11,16-17H2,(H,32,38)
InChIKeyXNTYULRUXPLKPU-UHFFFAOYSA-N
MW532.53 g/mol
LogP4.41
Rot. Bonds8

About 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide (PubChem CID 167859084) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide
PubChem CID167859084
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide
SMILESO=C(NCCCc1cn(-c2ccccc2C(F)(F)F)nn1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)23-14-6-7-15-24(23)36-18-20(33-35-36)11-8-16-32-26(38)25-21-12-4-5-13-22(21)27(39)37(34-25)17-19-9-2-1-3-10-19/h1-7,9-10,12-15,18H,8,11,16-17H2,(H,32,38)
InChIKeyXNTYULRUXPLKPU-UHFFFAOYSA-N
XLogP4.41
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
N-methyl-2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
CID 117167496
N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46438173
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
CID 55725176
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-(1-carbamoylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 78881235
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide (CID 167859084) is 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide is O=C(NCCCc1cn(-c2ccccc2C(F)(F)F)nn1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide?
The InChIKey is XNTYULRUXPLKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c29-28(30,31)23-14-6-7-15-24(23)36-18-20(33-35-36)11-8-16-32-26(38)25-21-12-4-5-13-22(21)27(39)37(34-25)17-19-9-2-1-3-10-19/h1-7,9-10,12-15,18H,8,11,16-17H2,(H,32,38).
What are the key properties of 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propyl]phthalazine-1-carboxamide is sourced from PubChem (CID 167859084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).