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Chemical ID: 5893476

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)c4ccc(cc4)C(F)(F)F

Chemical ID:

5893476

Name [?]:

N-[[5-(o-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)c4ccc(cc4)C(F)(F)F

InChi [?]:

InChI=1/C26H23F3N4OS/c1-17-7-13-22(14-8-17)33-23(31-32-25(33)35-16-20-6-4-3-5-18(20)2)15-30-24(34)19-9-11-21(12-10-19)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,21,18,17,19,16,3,7,27,31,28,30,4,6,22,14,2,20,26,15,29,5,9,24,12,32,33,34,35,23,10,11,8,25,13/E:(7,8)(9,10)(11,12)(13,14)(27,28,29)/rA:35nCCCCCCCNCNNCSCCCCCCCCCNCOCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s9;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃F₃N₄OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7808
Area:	730.283
Solvation:	-3.47632
Coulombic:	-55.8362

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	496.548
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.04
LogP (Chemaxon):	6.08

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