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Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate

Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate - CAS 105958-58-5

Name: Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB046152
Product Name:	Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate
CAS:	105958-58-5
Synonyms:	3-(3-Nitro-[1,2,4]triazol-1-yl)-propionic acid methyl ester; 1H-1,2,4-Triazole-1-propanoic acid, 3-nitro-, methyl ester

Technical Data

Computed Properties

IUPAC Name:	methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
Description:	Methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate (CAS# 105958-58-5 ) is a useful research chemical.
Molecular Weight:	200.15
Molecular Formula:	C6H8N4O4
Canonical SMILES:	COC(=O)CCN1C=NC(=N1)[N+](=O)[O-]
InChI:	InChI=1S/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChI Key:	FIJGITPHCVSQPP-UHFFFAOYSA-N
Boiling Point:	409.6±47.0 °C (Predicted)
Density:	1.54±0.1 g/cm³ (Predicted)

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride

Nitrogen Compounds

[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[2006278-12-0]C13H9BrN2O
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[862649-86-3]C12H8ClNO5S
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[158387-00-9]C9H11N3O
3-Oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanenitrile
[5071-96-5]C8H11NO
3-Methoxybenzylamine
[7492-88-8]C6H10N2
3-piperidinecarbonitrile

Triazole/Tetrazole

[1855888-97-9]C12H18Cl2N4
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[6926-51-8]C8H8N4O
5-(4-Methoxyphenyl)-2H-tetrazole
[828291-81-2]C17H16BrN3OS
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1823442-03-0]C8H12BrN3O2
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[86152-46-7]C6H10N4O2
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823402-59-0]C8H12BrN3O2
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate

Complexity:	228
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.05455475
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.05455475
Rotatable Bond Count:	4
Topological Polar Surface Area:	103
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0