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Chemical ID: 4791113

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)F)c4ccc(cc4)C

Chemical ID:

4791113

Name [?]:

2-[[4-(4-ethoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)F)c4ccc(cc4)C

InChi [?]:

InChI=1/C25H23FN4O2S/c1-3-32-22-13-11-21(12-14-22)30-24(18-9-7-17(2)8-10-18)28-29-25(30)33-16-23(31)27-20-6-4-5-19(26)15-20/h4-15H,3,16H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,33,2,22,23,21,29,31,28,32,6,8,5,9,25,16,30,27,24,20,7,4,17,11,14,26,19,12,13,10,18,3,15/E:(7,8)(9,10)(11,12)(13,14)/rA:33nCCOCCCCCCNCNNCSCCONCCCCCCFCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s11;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5647
Area:	701.387
Solvation:	-4.96993
Coulombic:	-45.0172

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.54
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.03
LogP (Chemaxon):	5.4

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value