Antifungal agent 2 5mg

CAT: 0628-A19213-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A19213-5Size:5 mg

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CAS Number

2211060-61-4

Chemical Information

Antifungal agent 2

CAS Number	2211060-61-4
PubChem CID	137628640
IUPAC Name	3-[(5,7-dibromoquinolin-8-yl)oxymethyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
Molecular Formula	C19H11Br2F3N4O2
Molecular Weight	544.1
XLogP	5.2
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	673

SMILES

C1=CC2=C(C(=C(C=C2Br)Br)OCC3=NNC(=O)N3C4=CC=C(C=C4)C(F)(F)F)N=C1

InChI

InChI=1S/C19H11Br2F3N4O2/c20-13-8-14(21)17(16-12(13)2-1-7-25-16)30-9-15-26-27-18(29)28(15)11-5-3-10(4-6-11)19(22,23)24/h1-8H,9H2,(H,27,29)

InChIKey

WWPNEOCKKAGAFC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2211060-61-4

CID: 137628640

Formula: C19H11Br2F3N4O2

MW: 544.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	544.1
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	543.91804
Monoisotopic Mass	541.92009
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	673
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