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MCULE-4456185557 structure
MCULE-4456185557 structure

MCULE-4456185557

Iupac Name:1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(E)-prop-1-enyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CAS No.: 151384-09-7
Molecular Weight:284.312g/mol
Modify Date.: 2021-11-29 13:24
1. Names and Identifiers
1.1 Name
MCULE-4456185557
1.2 Synonyms

2-(3-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-4-yl)acetamide 2-(3-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4h-1,2,4-triazol-4-yl)acetamide MOLPORT-020-153-219 Z1097833574 ZINC69557623

1.3 CAS No.
151384-09-7
1.4 CID
121487141
1.5 Molecular Formula
C14H11N3O (isomer)
1.6 Inchi
InChI=1S/C13H20N2O5/c1-3-5-9-11(18)10(8-17)20-12(9)15(6-4-7-16)13(19)14-2/h3-7,9-12,17-18H,8H2,1-2H3,(H,14,19)/b5-3+,6-4-/t9?,10-,11+,12-/m1/s1
1.7 InChkey
XYRSKNVVHNZCNA-LMCZRMKHSA-N
1.8 Canonical Smiles
CC=CC1C(C(OC1N(C=CC=O)C(=O)NC)CO)O
1.9 Isomers Smiles
C/C=C/C1[C@@H]([C@H](O[C@H]1N(/C=C\C=O)C(=O)NC)CO)O
2. Computational chemical data
  • Molecular Weight: 284.312g/molg/mol
  • Molecular Formula: C14H11N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: _0.6
  • Exact Mass: 284.13722174
  • Monoisotopic Mass: 284.13722174
  • Complexity: 396
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 99.1
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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