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Chemical ID: 3851259

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)N(c3ccccc3)c4ccccc4

Chemical ID:

3851259

Name [?]:

2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenyl-acetamide

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)N(c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C25H24N4O2S/c1-19-10-9-15-22(16-19)31-17-23-26-27-25(28(23)2)32-18-24(30)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16H,17-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,24,30,23,25,29,31,4,3,22,26,28,32,5,7,9,17,2,21,27,6,10,18,13,11,12,14,20,19,8,16/E:(3,4)(5,6,7,8)(11,12,13,14)(20,21)/rA:32nCCCCCCCOCCNNCNCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1063
Area:	701.685
Solvation:	-4.4358
Coulombic:	-37.9586

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.55
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.36
LogP (Chemaxon):	4.71

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