3,5-Dibromo-1-methyl-1,2,4-triazole - CAS 23579-79-5

Name: 3,5-Dibromo-1-methyl-1,2,4-triazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB018097
Product Name:	3,5-Dibromo-1-methyl-1,2,4-triazole
CAS:	23579-79-5
Synonyms:	3,5-dibromo-1-methyl-1,2,4-triazole; 3,5-dibromo-1-methyl-1,2,4-triazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3,5-dibromo-1-methyl-1,2,4-triazole
Description:	3,5-Dibromo-1-methyl-1,2,4-triazole (CAS# 23579-79-5) is an intermediate in the preparation of modulators of Rho-associated protein kinase.
Molecular Weight:	240.88
Molecular Formula:	C3H3Br2N3
Canonical SMILES:	CN1C(=NC(=N1)Br)Br
InChI:	InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3
InChI Key:	OAPQSGTTZLYWJB-UHFFFAOYSA-N
MDL:	MFCD09426402
LogP:	1.34010

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Related Functional Groups

Triazole/Tetrazole

[1823442-03-0]C8H12BrN3O2
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]C6H8ClN3O2
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823462-45-8]C8H12ClN3O2
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]C7H10ClN3O2
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate
[1823829-53-3]C7H10ClN3O2
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)propanoate
[146-68-9]C19H13ClIN5O2
Iodonitrotetrazolium chloride

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113066992-A	Alkaline aqueous single flow battery based on double-metal MOF positive electrode and organic matter negative electrode	20210308
WO-2021127337-A1	Trpml modulators	20191219
US-2021061802-A1	Substituted pyridopyrimidinonyl compounds useful as t cell activators	20190828
WO-2021041588-A1	Substituted pyridopyrimidinonyl compounds useful as t cell activators	20190828
WO-2019145729-A1	Heterocyclylamino-substituted triazoles as modulators of rho-associated protein kinase	20180125

Complexity:	88.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.86732
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	238.86937
Rotatable Bond Count:	0
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1