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

Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate - CAS 885949-78-0

Catalog:	BB051491
Product Name:	Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate
CAS:	885949-78-0
Synonyms:	1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl-, methyl ester; 2-Methyl-2-[1,2,4]triazol-1-yl-propionic acid methyl ester; methyl 2-methyl-2-(1,2,4-triazolyl)propanoate

Technical Data

Computed Properties

IUPAC Name:	methyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate
Molecular Weight:	169.18
Molecular Formula:	C7H11N3O2
Canonical SMILES:	CC(C)(C(=O)OC)N1C=NC=N1
InChI:	InChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)10-5-8-4-9-10/h4-5H,1-3H3
InChI Key:	KCMRGLWXNLKKJT-UHFFFAOYSA-N
Boiling Point:	274.2±42.0°C at 760 mmHg
Purity:	≥95%
Density:	1.2±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[108397-75-7]
2,4,6-Trimethylpyrimidine-5-carboxylic Acid
[151585-93-2]
2-Amino-6-fluorobenzaldehyde

Triazole/Tetrazole

[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.085126602
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.085126602
Rotatable Bond Count:	3
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6