Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C16H12F3N5/c1-2-6-24-10-23-13-14(21-9-22-15(13)24)20-8-11-4-3-5-12(7-11)16(17,18)19/h1,3-5,7,9-10H,6,8H2,(H,20,21,22)
SMILES	C#CCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F
InChI Key	NHQCACBFNKEOQR-UHFFFAOYSA-N
Molecular Formula	C16H12F3N5
Exact Mass	331.295 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NHQCACBFNKEOQR-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/NHQCACBFNKEOQR-UHFFFAOYSA-N/IR
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:39:40.549990
MetadataModified	2024-09-07T12:01:54.691647
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
73427277	PubChem
The data in this table is sourced from UniChem at EBI.