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Chemical ID: 5469100

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3C)C)c4cccc(c4)OC

Chemical ID:

5469100

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3cc(ccc3C)C)c4cccc(c4)OC

InChi [?]:

InChI=1/C26H26N4O2S/c1-17-9-12-21(13-10-17)30-25(20-6-5-7-22(15-20)32-4)28-29-26(30)33-16-24(31)27-23-14-18(2)8-11-19(23)3/h5-15H,16H2,1-4H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,25,24,33,28,27,29,21,3,7,22,4,6,19,31,14,2,20,23,26,5,30,18,15,9,12,17,10,11,8,16,32,13/E:(9,10)(12,13)/rA:33nCCCCCCCNCNNCSCCONCCCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s20;s9;s26;d27;s28;d29;d26s30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4532
Area:	705.242
Solvation:	-4.17781
Coulombic:	-41.5869

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.576
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.11
LogP (Chemaxon):	5.2

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