4-methyl-4H-1,2,4-triazole-3-carbaldehyde - CAS 138624-57-4

Catalog:	BB008819
Product Name:	4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CAS:	138624-57-4
Synonyms:	4-methyl-1,2,4-triazole-3-carboxaldehyde; 4-methyl-1,2,4-triazole-3-carbaldehyde

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-methyl-1,2,4-triazole-3-carbaldehyde
Description:	4-methyl-4H-1,2,4-triazole-3-carbaldehyde (CAS# 138624-57-4 ) is a useful research chemical.
Molecular Weight:	111.104
Molecular Formula:	C4H5N3O
Canonical SMILES:	CN1C=NN=C1C=O
InChI:	InChI=1S/C4H5N3O/c1-7-3-5-6-4(7)2-8/h2-3H,1H3
InChI Key:	YWHCWSOBIXRMBY-UHFFFAOYSA-N
LogP:	0.00000

Publication Number	Title	Priority Date
WO-2017013593-A1	Isoquinolinone derivatives as parp inhibitors	20150722
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
US-2013281324-A1	Bi-functinal complexes and methods for making and using such complexes	20100416
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	20100416
WO-2011130661-A1	Methods of using dihydropyridophthalazinone inhibitors of poly (adp-ribose)polymerase (parp)	20100416

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Related Functional Groups

Triazole/Tetrazole

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5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
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Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
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Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	95.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.043261792
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	111.043261792
Rotatable Bond Count:	1
Topological Polar Surface Area:	47.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8