4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C25H19F3N4O2 — CID 53058762

IUPAC4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESO=c1c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc2n1CCc1ccccc1
InChIInChI=1S/C25H19F3N4O2/c26-25(27,28)19-10-6-9-18(15-19)16-31-24(34)32-21-12-5-4-11-20(21)22(33)30(23(32)29-31)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyWQLRKMLYVZHGDK-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.12
Rot. Bonds5

About 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53058762) has the molecular formula C25H19F3N4O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID53058762
Molecular FormulaC25H19F3N4O2
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESO=c1c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc2n1CCc1ccccc1
InChIInChI=1S/C25H19F3N4O2/c26-25(27,28)19-10-6-9-18(15-19)16-31-24(34)32-21-12-5-4-11-20(21)22(33)30(23(32)29-31)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyWQLRKMLYVZHGDK-UHFFFAOYSA-N
XLogP4.12
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058663
4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058645
4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058662
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
2-benzyl-8-chloro-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058788
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
8-[(2-methoxyphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074501
N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50769067
8-[(4-propan-2-ylphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074551
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 71802717

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53058762) is 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is O=c1c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc2n1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is WQLRKMLYVZHGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O2/c26-25(27,28)19-10-6-9-18(15-19)16-31-24(34)32-21-12-5-4-11-20(21)22(33)30(23(32)29-31)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2.
What are the key properties of 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 464.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53058762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).