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Chemical ID: 3851239

CCOc1ccc(c(c1)NC(=O)CSc2nnc(n2C)COc3ccccc3)OCC

Chemical ID:

3851239

Name [?]:

N-(2,5-diethoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(c(c1)NC(=O)CSc2nnc(n2C)COc3ccccc3)OCC

InChi [?]:

InChI=1/C22H26N4O4S/c1-4-28-17-11-12-19(29-5-2)18(13-17)23-21(27)15-31-22-25-24-20(26(22)3)14-30-16-9-7-6-8-10-16/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,31,20,2,30,26,25,27,24,28,5,6,9,21,13,23,4,8,7,18,11,15,10,17,16,19,12,3,29,22,14/E:(7,8)(9,10)/rA:31nCCOCCCCCCNCOCSCNNCNCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s7;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.207
Area:	713.428
Solvation:	-6.6287
Coulombic:	-54.7272

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.532
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.89
LogP (Chemaxon):	2.97

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