7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H19N5OS — CID 162644184

IUPAC7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(C)c1ccc2c(c1)c(=O)n(CCc1ccccc1)c1n[nH]c(=S)n21
InChIInChI=1S/C19H19N5OS/c1-22(2)14-8-9-16-15(12-14)17(25)23(18-20-21-19(26)24(16)18)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,21,26)
InChIKeyDSIFZPYEFYGDGH-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.02
Rot. Bonds4

About 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162644184) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162644184
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCN(C)c1ccc2c(c1)c(=O)n(CCc1ccccc1)c1n[nH]c(=S)n21
InChIInChI=1S/C19H19N5OS/c1-22(2)14-8-9-16-15(12-14)17(25)23(18-20-21-19(26)24(16)18)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,21,26)
InChIKeyDSIFZPYEFYGDGH-UHFFFAOYSA-N
XLogP3.02
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162673177
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-phenylacetamide
CID 162670458
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
CID 170411785
4-(2-phenylethyl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18590345
4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410545
6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 141384758

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162644184) is 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CN(C)c1ccc2c(c1)c(=O)n(CCc1ccccc1)c1n[nH]c(=S)n21.
What is the InChIKey of 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DSIFZPYEFYGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-22(2)14-8-9-16-15(12-14)17(25)23(18-20-21-19(26)24(16)18)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,21,26).
What are the key properties of 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 365.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162644184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).