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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Basic Organic Chemicals  /  Food Additives  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
3H-1,2,4-Triazol-3-one,2-(3-aminopropyl)-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-4-(phenylmethyl)- structure
3H-1,2,4-Triazol-3-one,2-(3-aminopropyl)-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-4-(phenylmethyl)- structure

3H-1,2,4-Triazol-3-one,2-(3-aminopropyl)-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-4-(phenylmethyl)-

Iupac Name:(2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride
CAS No.:52-89-1
Molecular Weight:157.612
1. Names and Identifiers
1.1 Name
3H-1,2,4-Triazol-3-one,2-(3-aminopropyl)-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-4-(phenylmethyl)-
1.2 CAS No.
52-89-1
1.3 CID
60960
1.4 Molecular Formula
C19H15F6N3S (isomer)
1.5 Inchi
InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1
1.6 InChkey
IFQSXNOEEPCSLW-DKWTVANSSA-N
1.7 Canonical Smiles
C(C(C(=O)O)N)S.Cl
1.8 Isomers Smiles
C([C@@H](C(=O)O)N)S.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
140-142oC
3.2 Alpha
5.5 o (C=8, 6 N HCL)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:157.612g/mol
  • Molecular Formula:C19H15F6N3S
  • Compound Is Canonicalized:True
  • Exact Mass:156.996
  • Monoisotopic Mass:156.996
  • Complexity:75.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:64.3A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBCMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgQI AACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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