N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

C26H22ClN5O3 — CID 50769067

IUPACN-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1nc2n(CCc3ccccc3)c(=O)c3ccccc3n2c1=O
InChIInChI=1S/C26H22ClN5O3/c1-17-11-12-19(27)15-21(17)28-23(33)16-31-26(35)32-22-10-6-5-9-20(22)24(34)30(25(32)29-31)14-13-18-7-3-2-4-8-18/h2-12,15H,13-14,16H2,1H3,(H,28,33)
InChIKeyGIJOFDPZHBNGPT-UHFFFAOYSA-N
MW487.95 g/mol
LogP3.65
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (PubChem CID 50769067) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
PubChem CID50769067
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1nc2n(CCc3ccccc3)c(=O)c3ccccc3n2c1=O
InChIInChI=1S/C26H22ClN5O3/c1-17-11-12-19(27)15-21(17)28-23(33)16-31-26(35)32-22-10-6-5-9-20(22)24(34)30(25(32)29-31)14-13-18-7-3-2-4-8-18/h2-12,15H,13-14,16H2,1H3,(H,28,33)
InChIKeyGIJOFDPZHBNGPT-UHFFFAOYSA-N
XLogP3.65
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(7-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(2,5-difluorophenyl)acetamide
CID 50768885
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
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
N-(5-chloro-2-methylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
CID 50787806
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
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-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide
CID 50768947
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-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
3-[2-[2-(benzylamino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836940

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The IUPAC name of 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) is N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)Cn1nc2n(CCc3ccccc3)c(=O)c3ccccc3n2c1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The InChIKey is GIJOFDPZHBNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-17-11-12-19(27)15-21(17)28-23(33)16-31-26(35)32-22-10-6-5-9-20(22)24(34)30(25(32)29-31)14-13-18-7-3-2-4-8-18/h2-12,15H,13-14,16H2,1H3,(H,28,33).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide has a molecular weight of 487.95 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[1,5-dioxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is sourced from PubChem (CID 50769067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).