2JX

5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

Created:	2013-11-13
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	1
Bond Count	27
Aromatic Bond Count	6

2D diagram of 2JX

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Chemical Component Summary
Name	5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Systematic Name (OpenEye OEToolkits)	3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,4-dihydro-1,2,4-triazole-5-thione
Formula	C₁₀ H₉ N₃ O₂ S
Molecular Weight	235.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S=C1NN=C(N1)C2Oc3ccccc3OC2
SMILES	CACTVS	3.385	S=C1NN=C(N1)[CH]2COc3ccccc3O2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3
Canonical SMILES	CACTVS	3.385	S=C1NN=C(N1)[C@@H]2COc3ccccc3O2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3
InChI	InChI	1.03	InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
InChIKey	InChI	1.03	WDUGNJIRKJHDNF-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	789293

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