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Chemical ID: 5833427

Cc1cccc(c1)n2c(nnc2SCC(=O)Nc3ccc(cc3C(F)(F)F)Br)Cc4ccccc4

Chemical ID:

5833427

Name [?]:

2-[[5-benzyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]-acetamide

SMILES [?]:

Cc1cccc(c1)n2c(nnc2SCC(=O)Nc3ccc(cc3C(F)(F)F)Br)Cc4ccccc4

InChi [?]:

InChI=1/C25H20BrF3N4OS/c1-16-6-5-9-19(12-16)33-22(13-17-7-3-2-4-8-17)31-32-24(33)35-15-23(34)30-21-11-10-18(26)14-20(21)25(27,28)29/h2-12,14H,13,15H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,4,3,31,35,5,20,19,7,29,22,14,2,30,21,6,23,18,9,15,12,24,28,25,26,27,17,10,11,8,16,13/E:(3,4)(7,8)(27,28,29)/rA:35nCCCCCCCNCNNCSCCONCCCCCCCFFFBrCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s24;s24;s21;s9;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀BrF₃N₄OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2855
Area:	714.807
Solvation:	-3.58466
Coulombic:	-52.6379

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	561.418
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.07
LogP (Chemaxon):	6.68

Name Annotations

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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