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11-benzyl-5-(3-phenyl-1H-pyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-benzyl-5-(3-phenyl-1H-pyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C25H23N5OS

SMILES: O=C1NC(NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)C1=CNN=C1C1=CC=CC=C1

IUPAC: 11-benzyl-5-(3-phenyl-1H-pyrazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C25H23N5OS/c31-24-21-18-11-12-30(14-16-7-3-1-4-8-16)15-20(18)32-25(21)28-23(27-24)19-13-26-29-22(19)17-9-5-2-6-10-17/h1-10,13,23,28H,11-12,14-15H2,(H,26,29)(H,27,31)

Composition: C (68.00%), H (5.25%), N (15.86%), O (3.62%), S (7.26%)

Molar Mass: 441.55

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 441.162331555
Formal Charge 0
FSP3 0.2
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey DCUFFPSRAOIHBE-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 128.57
Topological Polar Surface Area 73.05
Polarizability 49.09
Ring Count 6
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H23N5OS $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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