2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

C27H25N5O2S — CID 55392570

IUPAC2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12
InChIInChI=1S/C27H25N5O2S/c1-17-11-10-12-18(2)22(17)32-24(33)20-15-8-9-16-21(20)31-26(32)28-29-27(31)35-23(25(34)30(3)4)19-13-6-5-7-14-19/h5-16,23H,1-4H3
InChIKeyIZTPWYNUQKKJDW-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.57
Rot. Bonds5

About 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 55392570) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID55392570
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12
InChIInChI=1S/C27H25N5O2S/c1-17-11-10-12-18(2)22(17)32-24(33)20-15-8-9-16-21(20)31-26(32)28-29-27(31)35-23(25(34)30(3)4)19-13-6-5-7-14-19/h5-16,23H,1-4H3
InChIKeyIZTPWYNUQKKJDW-UHFFFAOYSA-N
XLogP4.57
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549
N-(tert-butylcarbamoyl)-2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3374184
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
4-(2,5-dimethylphenyl)-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16577902
4-(2,6-dimethylphenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55525999
1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4006173
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
4-(2,6-dimethylphenyl)-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5027596
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
(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-(2,6-dimethylphenyl)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55534536
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propylpropanamide
CID 46626791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of 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) is 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SC(C(=O)N(C)C)c3ccccc3)nnc12.
What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is IZTPWYNUQKKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17-11-10-12-18(2)22(17)32-24(33)20-15-8-9-16-21(20)31-26(32)28-29-27(31)35-23(25(34)30(3)4)19-13-6-5-7-14-19/h5-16,23H,1-4H3.
What are the key properties of 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?
2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 483.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 55392570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).