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85772-41-4 | 4-(2,3-DIMETHYLPHENYL)-1-MERCAPTO[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE
CAS No: 85772-41-4 Catalog No: AG004OSE MDL No:MFCD07366416
Product Description
Catalog Number:
AG004OSE
Chemical Name:
4-(2,3-DIMETHYLPHENYL)-1-MERCAPTO[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-5(4H)-ONE
CAS Number:
85772-41-4
Molecular Formula:
C17H14N4OS
Molecular Weight:
322.3843
MDL Number:
MFCD07366416
IUPAC Name:
4-(2,3-dimethylphenyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
InChI:
InChI=1S/C17H14N4OS/c1-10-6-5-9-13(11(10)2)20-15(22)12-7-3-4-8-14(12)21-16(20)18-19-17(21)23/h3-9H,1-2H3,(H,19,23)
InChI Key:
BLZLSOAYWCNFDM-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1C)n1c(=O)c2ccccc2n2c1nnc2S
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.089g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.386g/mol
Monoisotopic Mass:
322.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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