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Chemical ID: 5412785

CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCCOc3ccc(cc3)OC

Chemical ID:

5412785

Name [?]:

2-[4-allyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)-acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCCOc3ccc(cc3)OC

InChi [?]:

InChI=1/C24H28N4O4S/c1-4-14-28-22(17-23(29)25-18-6-8-20(9-7-18)31-5-2)26-27-24(28)33-16-15-32-21-12-10-19(30-3)11-13-21/h4,6-13H,1,5,14-17H2,2-3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:21,1,33,20,2,6,8,5,9,28,30,27,31,19,24,23,13,7,29,4,26,14,11,17,10,15,16,18,12,32,3,25,22/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCCOCCCCCCNCOCCNNCNCCCSCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;s24;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4425
Area:	741.679
Solvation:	-7.0995
Coulombic:	-54.088

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	468.57
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.43
LogP (Chemaxon):	3.87

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