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Chemical ID: 7389877

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)F)COc4ccc(cc4)C

Chemical ID:

7389877

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cccc(c3)F)COc4ccc(cc4)C

InChi [?]:

InChI=1/C25H23FN4O2S/c1-17-6-10-21(11-7-17)30-23(15-32-22-12-8-18(2)9-13-22)28-29-25(30)33-16-24(31)27-20-5-3-4-19(26)14-20/h3-14H,15-16H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,33,20,21,19,3,7,29,31,4,6,28,32,23,25,14,2,30,22,18,5,27,9,15,12,24,17,10,11,8,16,26,13/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCCCCCCCNCNNCSCCONCCCCCCFCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s9;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₄O₂S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4649
Area:	712.599
Solvation:	-5.35008
Coulombic:	-44.7571

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:	6.81
LogP (Chemaxon):	5.27

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

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

Chemical Mix	Source	External ID	Descriptor	Value