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4-[3-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzoic acid

View entire compound with spectra: 1 MS (GC)

4-[3-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzoic acid
SpectraBase Compound ID 30HlFRZht2M
InChI InChI=1S/C12H13N3O2S/c1-7(2)10-13-14-12(18)15(10)9-5-3-8(4-6-9)11(16)17/h3-7H,1-2H3,(H,14,18)(H,16,17)
InChIKey BLNKIBRFTXWAFL-UHFFFAOYSA-N
Mol Weight 263.31 g/mol
Molecular Formula C12H13N3O2S
Exact Mass 263.072848 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6TuNgDb6xGS
Name 4-[3-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]benzoic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H13N3O2S
InChI InChI=1S/C12H13N3O2S/c1-7(2)10-13-14-12(18)15(10)9-5-3-8(4-6-9)11(16)17/h3-7H,1-2H3,(H,14,18)(H,16,17)
InChIKey BLNKIBRFTXWAFL-UHFFFAOYSA-N
Molecular Weight 263.315 g/mol
SMILES Sc1nnc([n]1-c1ccc(C(O)=O)cc1)C(C)C
SPLASH splash10-01p7-9410000000-f77098f27a3f4f59e482
Source of Spectrum IY-2-5112-0
Synonyms 4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
Wiley ID 1659103