FTBMT 10mM * 1mL in DMSO

CAT: 0628-A19198-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A19198-10mM-DSize:10 mM x 1mL in DMSO

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CAS Number

1358575-02-6

Chemical Information

4-(3-(3-fluoro-5-(trifluoromethyl)benzyl)-5-methyl-1H-1,2,4-triazol-1-yl)-2-methylbenzamide

selective GPR52 agonist; structure in first source

CAS Number	1358575-02-6
PubChem CID	56649300
IUPAC Name	4-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzamide
Molecular Formula	C19H16F4N4O
Molecular Weight	392.3
XLogP	4.2
Topological Polar Surface Area	73.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	561

SMILES

CC1=C(C=CC(=C1)N2C(=NC(=N2)CC3=CC(=CC(=C3)F)C(F)(F)F)C)C(=O)N

InChI

InChI=1S/C19H16F4N4O/c1-10-5-15(3-4-16(10)18(24)28)27-11(2)25-17(26-27)8-12-6-13(19(21,22)23)9-14(20)7-12/h3-7,9H,8H2,1-2H3,(H2,24,28)

InChIKey

TYXSIXOYTBHZFA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1358575-02-6

CID: 56649300

Formula: C19H16F4N4O

MW: 392.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	392.3
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	392.12602379
Monoisotopic Mass	392.12602379
Topological Polar Surface Area	73.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	561
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

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