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Chemical ID: 5136096

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3C)C)COc4ccccc4

Chemical ID:

5136096

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3C)C)COc4ccccc4

InChi [?]:

InChI=1/C26H26N4O2S/c1-18-9-12-21(13-10-18)30-24(16-32-22-7-5-4-6-8-22)28-29-26(30)33-17-25(31)27-23-14-11-19(2)15-20(23)3/h4-15H,16-17H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,25,24,31,30,32,29,33,3,7,20,4,6,19,22,26,14,2,21,23,5,28,18,9,15,12,17,10,11,8,16,27,13/E:(5,6)(7,8)(9,10)(12,13)/rA:33nCCCCCCCNCNNCSCCONCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;s9;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.5865
Area:	723.52
Solvation:	-4.50145
Coulombic:	-41.7334

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.576
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.88
LogP (Chemaxon):	4.95

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