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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

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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: C_₁₄H_₁₁N_₃O
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

3.Recommended Suppliers