2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide

C28H27N5O2S — CID 16512978

IUPAC2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)Cc4ccccc4C)nnc23)c1
InChIInChI=1S/C28H27N5O2S/c1-18-13-14-20(3)24(15-18)32-26(35)22-11-7-8-12-23(22)33-27(32)29-30-28(33)36-17-25(34)31(4)16-21-10-6-5-9-19(21)2/h5-15H,16-17H2,1-4H3
InChIKeyKCOPEXZXCVGJJD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.71
Rot. Bonds6

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

2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 16512978) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
PubChem CID16512978
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)Cc4ccccc4C)nnc23)c1
InChIInChI=1S/C28H27N5O2S/c1-18-13-14-20(3)24(15-18)32-26(35)22-11-7-8-12-23(22)33-27(32)29-30-28(33)36-17-25(34)31(4)16-21-10-6-5-9-19(21)2/h5-15H,16-17H2,1-4H3
InChIKeyKCOPEXZXCVGJJD-UHFFFAOYSA-N
XLogP4.71
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4804893
N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 46787568
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512878
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512892
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 41123337
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512976
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
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (CID 16512978) is 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)Cc4ccccc4C)nnc23)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is KCOPEXZXCVGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-18-13-14-20(3)24(15-18)32-26(35)22-11-7-8-12-23(22)33-27(32)29-30-28(33)36-17-25(34)31(4)16-21-10-6-5-9-19(21)2/h5-15H,16-17H2,1-4H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16512978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).