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937598-10-2 | 4-ISOBUTYL-5-(1,3,6-TRIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)-4H-1,2,4-TR+
CAS No: 937598-10-2 Catalog No: AG01AO6E MDL No:MFCD08553296
Product Description
Catalog Number:
AG01AO6E
Chemical Name:
4-ISOBUTYL-5-(1,3,6-TRIMETHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)-4H-1,2,4-TR+
CAS Number:
937598-10-2
Molecular Formula:
C15H20N6S
Molecular Weight:
316.4245
MDL Number:
MFCD08553296
IUPAC Name:
4-(2-methylpropyl)-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H20N6S/c1-8(2)7-21-13(17-18-15(21)22)11-6-9(3)16-14-12(11)10(4)19-20(14)5/h6,8H,7H2,1-5H3,(H,18,22)
InChI Key:
WHAFSPGTTINFTE-UHFFFAOYSA-N
SMILES:
Cc1nc2n(C)nc(c2c(c1)c1nnc(n1CC(C)C)S)C
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.147g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.427g/mol
Monoisotopic Mass:
316.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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