A1B3P

1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one

Created:	2025-03-21
Last modified:	2025-04-02

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1 entries where A1B3P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	11

2D diagram of A1B3P

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Chemical Component Summary
Name	1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
Systematic Name (OpenEye OEToolkits)	2-(2-methylsulfanylphenyl)-1-[(3~{R})-3-oxidanyl-3-(1~{H}-1,2,3-triazol-4-yl)pyrrolidin-1-yl]ethanone
Formula	C₁₅ H₁₈ N₄ O₂ S
Molecular Weight	318.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSc1ccccc1CC(=O)N1CCC(O)(C1)c1c[NH]nn1
SMILES	CACTVS	3.385	CSc1ccccc1CC(=O)N2CC[C](O)(C2)c3c[nH]nn3
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1ccccc1CC(=O)N2CCC(C2)(c3c[nH]nn3)O
Canonical SMILES	CACTVS	3.385	CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CSc1ccccc1CC(=O)N2CC[C@@](C2)(c3c[nH]nn3)O
InChI	InChI	1.06	InChI=1S/C15H18N4O2S/c1-22-12-5-3-2-4-11(12)8-14(20)19-7-6-15(21,10-19)13-9-16-18-17-13/h2-5,9,21H,6-8,10H2,1H3,(H,16,17,18)/t15-/m1/s1
InChIKey	InChI	1.06	SBDJWGHKLQGOOQ-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	172908556

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