A1BYY

4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile

Created:	2025-03-04
Last modified:	2025-05-07

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1 entries where A1BYY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

2D diagram of A1BYY

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Chemical Component Summary
Name	4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile
Systematic Name (OpenEye OEToolkits)	4-[[5-azanyl-1-[6-(2-cyanoethyl)naphthalen-1-yl]sulfonyl-1,2,4-triazol-3-yl]amino]-2-chloranyl-benzenecarbonitrile
Formula	C₂₂ H₁₆ Cl N₇ O₂ S
Molecular Weight	477.926
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1cccc2cc(CCC#N)ccc21)n1nc(Nc2ccc(C#N)c(Cl)c2)nc1N
SMILES	CACTVS	3.385	Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N
Canonical SMILES	CACTVS	3.385	Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N
InChI	InChI	1.06	InChI=1S/C22H16ClN7O2S/c23-19-12-17(8-7-16(19)13-25)27-22-28-21(26)30(29-22)33(31,32)20-5-1-4-15-11-14(3-2-10-24)6-9-18(15)20/h1,4-9,11-12H,2-3H2,(H3,26,27,28,29)
InChIKey	InChI	1.06	YLHDIFMTTOCZFP-UHFFFAOYSA-N

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