6IT

~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

Created:	2021-08-02
Last modified:	2021-11-17

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1 entries where 6IT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	16

2D diagram of 6IT

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Chemical Component Summary
Name	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Systematic Name (OpenEye OEToolkits)	~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula	C₁₆ H₁₆ Cl F₃ N₈
Molecular Weight	412.8
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl
InChI	InChI	1.03	InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
InChIKey	InChI	1.03	ONWCUJRODWUZTD-AOOOYVTPSA-N

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