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CAT: 0127-BUP09358-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09358-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
877874-85-6
Purity
=98%
Smiles
CSc1nc(N)cc(Oc2ccc(cc2)-c2nnc(Nc3cccc(c3)C(F)(F)F)[nH]2)n1

Chemical Information

2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CAS Number877874-85-6
PubChem CID53328059
IUPAC Name2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
Molecular FormulaC20H16F3N7OS
Molecular Weight459.4
XLogP5
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity596
SMILES
CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4=CC=CC(=C4)C(F)(F)F)N
InChI
InChI=1S/C20H16F3N7OS/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKey
CMYHZFCJPORPHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CAS: 877874-85-6
CID: 53328059
Formula: C20H16F3N7OS
MW: 459.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.4
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass459.10891382
Monoisotopic Mass459.10891382
Topological Polar Surface Area140 Ų
Heavy Atom Count32
Formal Charge0
Complexity596
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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