3X3

5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE

Created:	2013-05-18
Last modified:	2014-09-05

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1 entries where 3X3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	22

2D diagram of 3X3

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Chemical Component Summary
Name	5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE
Systematic Name (OpenEye OEToolkits)	5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-1,2,3,4-tetrazole
Formula	C₁₈ H₁₄ N₄ O₂
Molecular Weight	318.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4
SMILES	CACTVS	3.385	C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
Canonical SMILES	CACTVS	3.385	C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
InChI	InChI	1.03	InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2
InChIKey	InChI	1.03	SEBHGPQMDPTLAQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	851741

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