Anticancer agent 83 - ≥98% , CAS No.904815-29-8

CAS: 904815-29-8 Cat. No.: A946559 Formula: C₂₀H₁₉N₅OS Molecular Weight: 377.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=C(N=NN1C2=CC=C(C=C2)C(C)C)C(=O)NC3=CC=C(C=C3)SC#N

IUPAC Name

[4-[[5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carbonyl]amino]phenyl] thiocyanate

InChIKey

YVZLYBOOUTVSFY-UHFFFAOYSA-N

INCHI

1S/C20H19N5OS/c1-13(2)15-4-8-17(9-5-15)25-14(3)19(23-24-25)20(26)22-16-6-10-18(11-7-16)27-12-21/h4-11,13H,1-3H3,(H,22,26)

Molecular Weight

377.500

Chemical and Physical Properties

• Molecular Weight: 377.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 377.131 Da
• Monoisotopic Mass: 377.131 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 904815-29-8, the molecular formula is C20H19N5OS, and the molecular weight is 377.500 g/mol. InChIKey YVZLYBOOUTVSFY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.