2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide

C25H21N5O3S — CID 4828626

IUPAC2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)c4ccccc4)nnc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-28(17-8-4-3-5-9-17)22(31)16-34-25-27-26-24-29(18-12-14-19(33-2)15-13-18)23(32)20-10-6-7-11-21(20)30(24)25/h3-15H,16H2,1-2H3
InChIKeyMKVGPWDJEFFUFI-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.80
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 4828626) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID4828626
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)c4ccccc4)nnc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-28(17-8-4-3-5-9-17)22(31)16-34-25-27-26-24-29(18-12-14-19(33-2)15-13-18)23(32)20-10-6-7-11-21(20)30(24)25/h3-15H,16H2,1-2H3
InChIKeyMKVGPWDJEFFUFI-UHFFFAOYSA-N
XLogP3.80
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4828677
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 55308391
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4856146
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506840
1-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506842
1-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16506756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 4828626) is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide is COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)c4ccccc4)nnc23)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is MKVGPWDJEFFUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-28(17-8-4-3-5-9-17)22(31)16-34-25-27-26-24-29(18-12-14-19(33-2)15-13-18)23(32)20-10-6-7-11-21(20)30(24)25/h3-15H,16H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 471.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 4828626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).