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Chemical ID: 5977784

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Cc4ccccc4

Chemical ID:

5977784

Name [?]:

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Cc4ccccc4

InChi [?]:

InChI=1/C25H23FN4OS/c1-18-7-13-22(14-8-18)30-23(16-27-24(31)15-19-5-3-2-4-6-19)28-29-25(30)32-17-20-9-11-21(26)12-10-20/h2-14H,15-17H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,3,7,16,20,17,19,4,6,26,22,14,2,27,15,18,5,9,24,12,21,23,10,11,8,25,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCNCNNCSCCCCCCCFCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₄OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4194
Area:	700.811
Solvation:	-4.10088
Coulombic:	-39.3184

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.541
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.65
LogP (Chemaxon):	4.98

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value