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Chemical ID: 3855799

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)COc3cccc(c3)OC

Chemical ID:

3855799

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)COc3cccc(c3)OC

InChi [?]:

InChI=1/C22H25N5O4S/c1-4-27-20(13-31-19-7-5-6-18(12-19)30-3)25-26-22(27)32-14-21(29)24-17-10-8-16(9-11-17)23-15(2)28/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,22,32,2,27,28,26,15,17,14,18,30,23,9,20,16,13,29,25,4,10,7,19,12,5,6,3,21,11,31,24,8/E:(8,9)(10,11)/rA:32nCCNCNNCSCCONCCCCCCNCOCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8179
Area:	717.487
Solvation:	-7.1193
Coulombic:	-64.7918

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	455.531
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	2.21

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