5-Bromo-1-methyl-1H-1,2,4-triazole - CAS 16681-72-4

Catalog:	BB012322
Product Name:	5-Bromo-1-methyl-1H-1,2,4-triazole
CAS:	16681-72-4
Synonyms:	5-bromo-1-methyl-1,2,4-triazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-bromo-1-methyl-1,2,4-triazole
Description:	5-Bromo-1-methyl-1H-1,2,4-triazole (CAS# 16681-72-4) is a useful research chemical.
Molecular Weight:	161.99
Molecular Formula:	C3H4BrN3
Canonical SMILES:	CN1C(=NC=N1)Br
InChI:	InChI=1S/C3H4BrN3/c1-7-3(4)5-2-6-7/h2H,1H3
InChI Key:	ZYLIOXAULQKGII-UHFFFAOYSA-N
Boiling Point:	255.9 °C at 760 mmHg
Purity:	95 %
Density:	1.93 g/cm³
MDL:	MFCD11109756
LogP:	0.57760

Publication Number	Title	Priority Date
KR-102178181-B1	Novel hydrazone derivatives comprising aryl or heteroaryl group substituted at terminal amine and use thereof	20200331
KR-20200076655-A	Novel hydrazone derivatives comprising aryl or heteroaryl group substituted at terminal amine and use thereof	20200331
US-2021317079-A1	Tetralin and tetrahydroquinoline compounds as inhibitors of hif-2alpha	20200319
WO-2021188769-A1	Tetralin and tetrahydroquinoline compounds as inhibitors of hif-2alpha	20200319
US-2021047294-A1	Imidazolyl pyrimidinylamine compounds as cdk2 inhibitors	20190814

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Related Functional Groups

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	67.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.95886
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.95886
Rotatable Bond Count:	0
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1