2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide

C20H17ClFN5O3 — CID 50768991

IUPAC2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12
InChIInChI=1S/C20H17ClFN5O3/c1-2-9-25-18(29)15-8-3-12(21)10-16(15)27-19(25)24-26(20(27)30)11-17(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28)
InChIKeyHALQDJYNZDEMGJ-UHFFFAOYSA-N
MW429.84 g/mol
LogP2.65
Rot. Bonds5

About 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide

2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 50768991) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide
PubChem CID50768991
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12
InChIInChI=1S/C20H17ClFN5O3/c1-2-9-25-18(29)15-8-3-12(21)10-16(15)27-19(25)24-26(20(27)30)11-17(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28)
InChIKeyHALQDJYNZDEMGJ-UHFFFAOYSA-N
XLogP2.65
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide
CID 50769029
2-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775496
2-(7-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(2,5-difluorophenyl)acetamide
CID 50768885
2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775519
2-benzyl-8-chloro-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058788
8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53005193
N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775563
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
N-(2,5-difluorophenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50768813
2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 50768996
2-[2-(butan-2-ylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775757
N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774958

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide (CID 50768991) is 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide is CCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12.
What is the InChIKey of 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide?
The InChIKey is HALQDJYNZDEMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-2-9-25-18(29)15-8-3-12(21)10-16(15)27-19(25)24-26(20(27)30)11-17(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28).
What are the key properties of 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide?
2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 429.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50768991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).