WW1

3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

Created:	2020-11-17
Last modified:	2022-07-13

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	15

2D diagram of WW1

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Chemical Component Summary
Name	3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
Systematic Name (OpenEye OEToolkits)	3-[(2~{R})-2-phenylpropyl]sulfanyl-7~{H}-[1,2,4]triazolo[4,3-b][1,2,4]triazole
Formula	C₁₂ H₁₃ N₅ S
Molecular Weight	259.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3nc1n(c(nn1)SCC(c2ccccc2)C)n3
SMILES	CACTVS	3.385	C[CH](CSc1nnc2[nH]cnn12)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(CSc1nnc2n1nc[nH]2)c3ccccc3
Canonical SMILES	CACTVS	3.385	C[C@@H](CSc1nnc2[nH]cnn12)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](CSc1nnc2n1nc[nH]2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C12H13N5S/c1-9(10-5-3-2-4-6-10)7-18-12-16-15-11-13-8-14-17(11)12/h2-6,8-9H,7H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKey	InChI	1.03	MWDGBNUBPZOQNW-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	164575911

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.