3,5-Dibromo-1-methyl-1H-1,2,4-triazole

HCID 17186052CAS 23579-79-5
Substructure searchFind similar structures

Basic information

Standard SMILES
Cn1nc(Br)nc1Br
InChIKey
OAPQSGTTZLYWJB-UHFFFAOYSA-N
Molecular formula
C3H3Br2N3
Average molar mass
240.88 g/mol
Monoisotopic mass
238.8693713

Names & identifiers

Preferred name
3,5-Dibromo-1-methyl-1H-1,2,4-triazole
IUPAC
3,5-dibromo-1-methyl-1,2,4-triazole
English name
3,5-Dibromo-1-methyl-1H-1,2,4-triazole
Molecular formula
C3H3Br2N3
Molecular weight
240.88

Names & synonyms

3,5-dibromo-1-methyl-1H-1,2,4-triazole23579-79-5DTXSID90589379RefChem:271558DTXCID50540143836-972-53,5-dibromo-1-methyl-1,2,4-triazole1H-1,2,4-Triazole, 3,5-dibromo-1-methyl-MFCD09426402SCHEMBL6915240STK361423AKOS003405694
Show more names
3,5-dibroMoMethyl-1,2,4-triazoleMethyl-3,5-dibroMo-1,2,4-triazole1-Methyl-3,5-dibroMo-1,2,4-triazole1-Methyl-3,5-dibroMo-1H-1,2,4-triazole
AS-10100SY038602CS-0061739ALBB-017645SBB05461835-Dibromo-1-methyl-1H-124-triazoleDB-112391EN300-248848

Database identifiers

CAS
23579-79-5
PubChem CID
17186052
DTXSID
DTXSID90589379
EC Number
836-972-5
Nikkaji
J2.810.818D

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
30.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

Physicochemical properties

Boiling point
326.6 · 326.6±25.0 °C(Predicted)
Density
2.49 · 2.49±0.1 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
pka
-1.31 · -1.31±0.10(Predicted)
Appearance
White to off-white Solid
InChI
InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H302-H319-H315-H335
Precautionary statements
P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses3,5-Dibromo-1-methyl-1H-1,2,4-triazole is an intermediate in the preparation of modulators of Rho-associated protein kinase.

Upstream & downstream products

Suppliers50 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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