ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3855769

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)COc3cccc(c3)OC

Chemical ID:

3855769

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)COc3cccc(c3)OC

InChi [?]:

InChI=1/C22H26N4O5S/c1-5-26-20(13-31-17-8-6-7-15(11-17)28-2)24-25-22(26)32-14-21(27)23-18-12-16(29-3)9-10-19(18)30-4/h6-12H,5,13-14H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,32,22,20,2,27,28,26,16,17,30,14,23,9,29,15,25,13,18,4,10,7,12,5,6,3,11,31,21,19,24,8/rA:32nCCNCNNCSCCONCCCCCCOCOCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.61683
Area:	714.052
Solvation:	-8.23446
Coulombic:	-60.5182

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	458.532
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.38
LogP (Chemaxon):	2.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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