2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H20F3N5O3 — CID 50768759

IUPAC2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C22H20F3N5O3/c1-13(2)11-28-19(32)14-7-3-6-10-17(14)30-20(28)27-29(21(30)33)12-18(31)26-16-9-5-4-8-15(16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31)
InChIKeyVCMDBQBJADQJFV-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 50768759) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID50768759
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C22H20F3N5O3/c1-13(2)11-28-19(32)14-7-3-6-10-17(14)30-20(28)27-29(21(30)33)12-18(31)26-16-9-5-4-8-15(16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31)
InChIKeyVCMDBQBJADQJFV-UHFFFAOYSA-N
XLogP3.12
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836943
3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50836788
N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 94199008
4-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058645
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836837
N-[2-(trifluoromethyl)phenyl]-2-(5,7,8-trimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 71802545
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
3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836838
2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774775
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-butan-2-yl-3-[2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50836907
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 50768759) is 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)Cn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VCMDBQBJADQJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-13(2)11-28-19(32)14-7-3-6-10-17(14)30-20(28)27-29(21(30)33)12-18(31)26-16-9-5-4-8-15(16)22(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50768759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).