ISDA: 3B28

Structural Complex

Chemical ID: B2X

IUPAC Name: 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C16 H13 Cl N4 O S

Molecular weight: 344.819

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChI	InChI	1.03	InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
InChIKey	InChI	1.03	FPTCGMGLTQPTGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
SMILES	CACTVS	3.370	CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4
SMILES	OpenEye OEToolkits	1.7.2	CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4

Chemical Database Mapping