CID-663143

CAT: 0127-BUP15168-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15168-02Size:10 mg

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

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CAS Number

578723-96-3

Synonyms

CID663143

Purity

=98%

Smiles

O(C)C1=C(C=2N3C(=NN2)SCC(=N3)C4=CC=C(OCC)C=C4)C=CC=C1

Chemical Information

6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

CAS Number	578723-96-3
PubChem CID	663143
IUPAC Name	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Molecular Formula	C19H18N4O2S
Molecular Weight	366.4
XLogP	3.9
Topological Polar Surface Area	86.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	498

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC

InChI

InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3

InChIKey

YARXQDMQMCNVMB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 578723-96-3

CID: 663143

Formula: C19H18N4O2S

MW: 366.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	366.4
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	366.11504700
Monoisotopic Mass	366.11504700
Topological Polar Surface Area	86.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	498
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