3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.0²,?]dodeca-1,3,6,8-tetraene-4-carbonitrile

3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.0²,?]dodeca-1,3,6,8-tetraene-4-carbonitrile

CAS: 861209-24-7

Formula: C17H13N3S

SMILES: NC1=C(SC2=NC(=C3CCCC3=C12)C1=CC=CC=C1)C#N

IUPAC: 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.0²,?]dodeca-1,3,6,8-tetraene-4-carbonitrile

InChI: InChI=1S/C17H13N3S/c18-9-13-15(19)14-11-7-4-8-12(11)16(20-17(14)21-13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,19H2

Composition: C (70.08%), H (4.50%), N (14.42%), S (11.00%)

Molar Mass: 291.37

Atom Count: 34

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	291.083018605
Formal Charge	0
FSP3	0.18
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	VFGSHKNLLIJLDT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	85.05
Topological Polar Surface Area	62.7
Polarizability	33.52
Ring Count	4
Rotatable Bond Count	1

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