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

C21H19F3N4O2 — CID 53058645

IUPAC4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H19F3N4O2/c1-13(2)11-26-18(29)16-8-3-4-9-17(16)28-19(26)25-27(20(28)30)12-14-6-5-7-15(10-14)21(22,23)24/h3-10,13H,11-12H2,1-2H3
InChIKeyRCLDLSMWTWMUMB-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.53
Rot. Bonds4

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

4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53058645) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID53058645
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H19F3N4O2/c1-13(2)11-26-18(29)16-8-3-4-9-17(16)28-19(26)25-27(20(28)30)12-14-6-5-7-15(10-14)21(22,23)24/h3-10,13H,11-12H2,1-2H3
InChIKeyRCLDLSMWTWMUMB-UHFFFAOYSA-N
XLogP3.53
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione with MolForge

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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-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058762
4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058662
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
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
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
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
6-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 8699136
3-(2-methylphenyl)-1-sulfanylidene-4-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881395
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775332
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53058645) is 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is CC(C)Cn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is RCLDLSMWTWMUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13(2)11-26-18(29)16-8-3-4-9-17(16)28-19(26)25-27(20(28)30)12-14-6-5-7-15(10-14)21(22,23)24/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 416.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53058645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).