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Chemical ID: 5468870

COc1ccc(cc1OC)Cc2nnc(n2C3CCCCC3)SCC(=O)c4ccc(cc4O)O

Chemical ID:

5468870

Name [?]:

2-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)-ethanone

SMILES [?]:

COc1ccc(cc1OC)Cc2nnc(n2C3CCCCC3)SCC(=O)c4ccc(cc4O)O

InChi [?]:

InChI=1/C25H29N3O5S/c1-32-22-11-8-16(12-23(22)33-2)13-24-26-27-25(28(24)17-6-4-3-5-7-17)34-15-21(31)19-10-9-18(29)14-20(19)30/h8-12,14,17,29-30H,3-7,13,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,20,19,21,18,22,5,29,28,4,7,11,31,24,6,17,30,27,32,25,3,8,12,15,13,14,16,34,33,26,2,9,23/E:(4,5)(6,7)/rA:34nCOCCCCCCOCCCNNCNCCCCCCSCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.65779
Area:	698.199
Solvation:	-8.79718
Coulombic:	-64.237

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.581
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.94
LogP (Chemaxon):	4.28

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