DFMTI

CAT: 0607-BA5592-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5592-10Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

864864-86-8

Form

A solid

Molecular Formula

C20H18F2N4O

Molecular Weight

368.38

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

MK-5435

structure in first source

CAS Number	864864-86-8
PubChem CID	15985251
IUPAC Name	5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
Molecular Formula	C20H18F2N4O
Molecular Weight	368.4
XLogP	3.4
Topological Polar Surface Area	51
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	562

SMILES

CC1=C(N=NN1C2=C(C=C(C=C2)F)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C

InChI

InChI=1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3

InChIKey

KKZVYGIANGOHBS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 864864-86-8

CID: 15985251

Formula: C20H18F2N4O

MW: 368.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	368.4
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	368.14486753
Monoisotopic Mass	368.14486753
Topological Polar Surface Area	51 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	562
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes