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Chemical ID: 6185672

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCc4ccc(cc4)F

Chemical ID:

6185672

Name [?]:

N-[[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C24H20F2N4O2S/c1-32-21-12-4-17(5-13-21)23(31)27-14-22-28-29-24(30(22)20-10-8-19(26)9-11-20)33-15-16-2-6-18(25)7-3-16/h2-13H,14-15H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,28,32,5,7,29,31,20,22,19,23,4,8,12,26,27,6,30,21,18,3,13,9,16,33,24,11,14,15,17,10,2,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:33nCOCCCCCCCONCCNNCNCCCCCCFSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀F₂N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7771
Area:	702.253
Solvation:	-5.77923
Coulombic:	-50.0767

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.504
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.48
LogP (Chemaxon):	4.29

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