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Chemical ID: 7391067

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3OCC)COc4ccccc4

Chemical ID:

7391067

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3OCC)COc4ccccc4

InChi [?]:

InChI=1/C27H28N4O4S/c1-3-33-22-16-14-20(15-17-22)31-25(18-35-21-10-6-5-7-11-21)29-30-27(31)36-19-26(32)28-23-12-8-9-13-24(23)34-4-2/h5-17H,3-4,18-19H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,28,2,27,34,33,35,22,23,32,36,21,24,6,8,5,9,29,16,7,31,4,20,25,11,17,14,19,12,13,10,18,3,26,30,15/E:(6,7)(10,11)(14,15)(16,17)/rA:36nCCOCCCCCCNCNNCSCCONCCCCCCOCCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s27;s11;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₄S
All Atoms:	64
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1324
Area:	788.1
Solvation:	-6.57013
Coulombic:	-56.3439

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	504.602
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.45
LogP (Chemaxon):	4.38

Name Annotations

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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