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

C22H22ClN5O3 — CID 50769029

IUPAC2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C22H22ClN5O3/c1-4-7-26-20(30)17-6-5-15(23)11-18(17)28-21(26)25-27(22(28)31)12-19(29)24-16-9-13(2)8-14(3)10-16/h5-6,8-11H,4,7,12H2,1-3H3,(H,24,29)
InChIKeyLPGCZEDJFRCTNL-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.13
Rot. Bonds5

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

2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 50769029) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 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-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID50769029
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)nc12
InChIInChI=1S/C22H22ClN5O3/c1-4-7-26-20(30)17-6-5-15(23)11-18(17)28-21(26)25-27(22(28)31)12-19(29)24-16-9-13(2)8-14(3)10-16/h5-6,8-11H,4,7,12H2,1-3H3,(H,24,29)
InChIKeyLPGCZEDJFRCTNL-UHFFFAOYSA-N
XLogP3.13
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.13
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-(4-fluorophenyl)acetamide
CID 50768991
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
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
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-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-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 94073703
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-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 50769014

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-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide is CCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)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-(3,5-dimethylphenyl)acetamide?
The InChIKey is LPGCZEDJFRCTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-4-7-26-20(30)17-6-5-15(23)11-18(17)28-21(26)25-27(22(28)31)12-19(29)24-16-9-13(2)8-14(3)10-16/h5-6,8-11H,4,7,12H2,1-3H3,(H,24,29).
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-(3,5-dimethylphenyl)acetamide?
2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 439.90 g/mol, XLogP of 3.13, 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 50769029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).