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2-ethyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one structure
2-ethyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one structure

2-ethyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Iupac Name:4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
CAS No.: 524-40-3
Molecular Weight:164.16132
Modify Date.: 2022-02-11 11:30
1. Names and Identifiers
1.1 Name
2-ethyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
1.2 Synonyms

2-Ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one 2-ethyl-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

1.3 CAS No.
524-40-3
1.4 CID
10666
1.5 Molecular Formula
C9H19ClO3S (isomer)
1.6 Inchi
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
1.7 InChkey
PETSAYFQSGAEQY-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1C=CC(=C(C1=O)C#N)OC
1.9 Isomers Smiles
CN1C=CC(=C(C1=O)C#N)OC
2. Properties
3.1 Melting point
200-201 °C.
3.1 Refractive index
1.547
3.1 PSA
55.02000
3.1 logP
0.26558
3. Safety and Handling
4.1 Risk Statements
25-36-20/21/22-11
4.1 Safety Statements
A poison by ingestion and subcutaneous route. When heated to decomposition it emits toxic vapors of NOx.
4.1 WGK Germany
3
4.1 RTECS
QT3100000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 164.16132g/mol
  • Molecular Formula: C9H19ClO3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0
  • Exact Mass: 164.058577502
  • Monoisotopic Mass: 164.058577502
  • Complexity: 319
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 53.3
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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