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Methyl 5-Bromo-1,2,4-triazole-3-carboxylate

Methyl 5-Bromo-1,2,4-triazole-3-carboxylate - CAS 704911-47-7

Catalog:	BB034160
Product Name:	Methyl 5-Bromo-1,2,4-triazole-3-carboxylate
CAS:	704911-47-7
Synonyms:	5-bromo-1H-1,2,4-triazole-3-carboxylic acid methyl ester; methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
Description:	Methyl 5-Bromo-1,2,4-triazole-3-carboxylate (CAS# 704911-47-7) is a useful research chemical.
Molecular Weight:	206.00
Molecular Formula:	C4H4BrN3O2
Canonical SMILES:	COC(=O)C1=NNC(=N1)Br
InChI:	InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChI Key:	GRIBRWPXKUMRDX-UHFFFAOYSA-N
MDL:	MFCD13188574
LogP:	0.35380

Publication Number	Title	Priority Date
US-2021205311-A1	Combination Therapy Comprising A2A/A2B and PD-1/PD-L1 Inhibitors	20200103
US-2021230294-A1	Cd73 inhibitor and a2a/a2b adenosine receptor inhibitor combination therapy	20200103
WO-2021138498-A1	Cd73 inhibitor and a2a/a2b adenosine receptor inhibitor combination therapy	20200103
WO-2021138512-A1	Combination therapy comprising a2a/a2b and pd-1/pd-l1 inhibitors	20200103
WO-2021116178-A1	Pyrazolotriazines	20191211

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Carbonyl Compounds

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[55441-25-3]
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[832741-29-4]
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[59855-96-8]
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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

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.94869
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.94869
Rotatable Bond Count:	2
Topological Polar Surface Area:	67.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2