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Chemical ID: 3639795

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)COc4ccc(cc4)OC

Chemical ID:

3639795

Name [?]:

N-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)COc4ccc(cc4)OC

InChi [?]:

InChI=1/C26H26N4O4S/c1-3-33-22-11-9-19(10-12-22)27-25(31)18-35-26-29-28-24(30(26)20-7-5-4-6-8-20)17-34-23-15-13-21(32-2)14-16-23/h4-16H,3,17-18H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,35,2,23,22,24,21,25,6,8,5,9,30,32,29,33,26,13,7,20,31,4,28,18,11,15,10,17,16,19,12,34,3,27,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35nCCOCCCCCCNCOCSCNNCNCCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1226
Area:	763.546
Solvation:	-6.96607
Coulombic:	-54.7832

Bond Count [?]

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

Chemical Properties

Molecular Weight:	490.575
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.03
LogP (Chemaxon):	4.04

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