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3438-72-0 | 1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, 2,3,5,6-TETRAHYDRO-1-(PHENYLMETHYL)-2-THIOXO-
CAS No: 3438-72-0 Catalog No: AG007FW0 MDL No:
Product Description
Catalog Number:
AG007FW0
Chemical Name:
1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, 2,3,5,6-TETRAHYDRO-1-(PHENYLMETHYL)-2-THIOXO-
CAS Number:
3438-72-0
Molecular Formula:
C12H10N4O2S
Molecular Weight:
274.2984
IUPAC Name:
3-benzyl-2-sulfanylidene-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
InChI:
InChI=1S/C12H10N4O2S/c17-10-8-9(11(18)15-14-10)16(12(19)13-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,19)(H,14,17)(H,15,18)
InChI Key:
UOKDZZRHBUPEQL-UHFFFAOYSA-N
SMILES:
O=c1[nH][nH]c(=O)c2c1n(Cc1ccccc1)c(=S)[nH]2
UNII:
G3UL61S8MR
NSC Number:
12131
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.052g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
274.298g/mol
Monoisotopic Mass:
274.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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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