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Compound EN300-111036

CAT: 0931-TPL0441-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0441-01Size:200 mg
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CAS Number
1069473-56-8
Bioactivity
Compound EN300-111036, with CAS No. 1069473-56-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-111036 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
Cc1nnc(-c2ccccc2C)n1-c1ccc(O)cc1
Molecular Formula
C16H15N3O
Molecular Weight
265.3098
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(3-methyl-5-(2-methylphenyl)-4H-1,2,4-triazol-4-yl)phenol
CAS Number1069473-56-8
PubChem CID45934289
IUPAC Name4-[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-yl]phenol
Molecular FormulaC16H15N3O
Molecular Weight265.31
XLogP3.2
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity317
SMILES
CC1=CC=CC=C1C2=NN=C(N2C3=CC=C(C=C3)O)C
InChI
InChI=1S/C16H15N3O/c1-11-5-3-4-6-15(11)16-18-17-12(2)19(16)13-7-9-14(20)10-8-13/h3-10,20H,1-2H3
InChIKey
GINQGXZZJJBLDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-methyl-5-(2-methylphenyl)-4H-1,2,4-triazol-4-yl)phenol
CAS: 1069473-56-8
CID: 45934289
Formula: C16H15N3O
MW: 265.31
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight265.31
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass265.121512110
Monoisotopic Mass265.121512110
Topological Polar Surface Area50.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity317
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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