9WH

5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

Created:	2017-07-19
Last modified:	2018-02-14

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1 entries where 9WH 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	21

2D diagram of 9WH

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Chemical Component Summary
Name	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Systematic Name (OpenEye OEToolkits)	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Formula	C₁₇ H₁₆ Cl F N₈ S
Molecular Weight	418.879
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N
Canonical SMILES	CACTVS	3.385	Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N
InChI	InChI	1.03	InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
InChIKey	InChI	1.03	ZALOIVVPVGDBJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132274760

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