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

C26H23N5O2S — CID 55390549

IUPACN,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12
InChIInChI=1S/C26H23N5O2S/c1-17-11-7-9-15-20(17)30-23(32)19-14-8-10-16-21(19)31-25(30)27-28-26(31)34-22(24(33)29(2)3)18-12-5-4-6-13-18/h4-16,22H,1-3H3
InChIKeyTZPVOXNLYYTGIY-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.26
Rot. Bonds5

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

N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide (PubChem CID 55390549) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
PubChem CID55390549
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12
InChIInChI=1S/C26H23N5O2S/c1-17-11-7-9-15-20(17)30-23(32)19-14-8-10-16-21(19)31-25(30)27-28-26(31)34-22(24(33)29(2)3)18-12-5-4-6-13-18/h4-16,22H,1-3H3
InChIKeyTZPVOXNLYYTGIY-UHFFFAOYSA-N
XLogP4.26
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 55392570
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46669177
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42885377
N-(2-methylbutan-2-yl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 27939977
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29312351

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide (CID 55390549) is N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide is Cc1ccccc1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12.
What is the InChIKey of N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is TZPVOXNLYYTGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-11-7-9-15-20(17)30-23(32)19-14-8-10-16-21(19)31-25(30)27-28-26(31)34-22(24(33)29(2)3)18-12-5-4-6-13-18/h4-16,22H,1-3H3.
What are the key properties of N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide?
N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 469.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 55390549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).