N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C22H23N5O2S — CID 31655037

IUPACN,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12
InChIInChI=1S/C22H23N5O2S/c1-14(2)15-9-5-7-11-17(15)26-20(29)16-10-6-8-12-18(16)27-21(26)23-24-22(27)30-13-19(28)25(3)4/h5-12,14H,13H2,1-4H3
InChIKeyMGLJCFHAEZVWDP-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.34
Rot. Bonds5

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

N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 31655037) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID31655037
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12
InChIInChI=1S/C22H23N5O2S/c1-14(2)15-9-5-7-11-17(15)26-20(29)16-10-6-8-12-18(16)27-21(26)23-24-22(27)30-13-19(28)25(3)4/h5-12,14H,13H2,1-4H3
InChIKeyMGLJCFHAEZVWDP-UHFFFAOYSA-N
XLogP3.34
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784987
1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38932191
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784974
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
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,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549
2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 7804645
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
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 31655037) is N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12.
What is the InChIKey of N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is MGLJCFHAEZVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14(2)15-9-5-7-11-17(15)26-20(29)16-10-6-8-12-18(16)27-21(26)23-24-22(27)30-13-19(28)25(3)4/h5-12,14H,13H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.34, 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-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 31655037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).