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2-[(9-Keto-3-phenyl-[1,2,4]triazolo[5,1-B]quinazolin-2-yl)thio]acetonitrile
SpectraBase Compound ID 3EroIOnbKlI
InChI InChI=1S/C17H11N5OS/c18-10-11-24-17-20-22-15(23)13-8-4-5-9-14(13)19-16(22)21(17)12-6-2-1-3-7-12/h1-9H,11H2
InChIKey KNBVVEMUHTUFFV-UHFFFAOYSA-N
Mol Weight 333.37 g/mol
Molecular Formula C17H11N5OS
Exact Mass 333.068431 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 812Gfa6BISC
Name 2-[(9-Keto-3-phenyl-[1,2,4]triazolo[5,1-B]quinazolin-2-yl)thio]acetonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 333.068431167 u
Formula C17H11N5OS
InChI InChI=1S/C17H11N5OS/c18-10-11-24-17-20-22-15(23)13-8-4-5-9-14(13)19-16(22)21(17)12-6-2-1-3-7-12/h1-9H,11H2
InChIKey KNBVVEMUHTUFFV-UHFFFAOYSA-N
Molecular Weight 333.369 g/mol
SMILES C12=NC=3C=CC=CC3C(N2N=C(N1C=1C=CC=CC1)SCC#N)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.928048