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Chemical ID: 7406119

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(cccc3C)C)COc4ccccc4

Chemical ID:

7406119

Name [?]:

N-(2,6-dimethylphenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3c(cccc3C)C)COc4ccccc4

InChi [?]:

InChI=1/C27H28N4O3S/c1-4-33-23-15-13-21(14-16-23)31-24(17-34-22-11-6-5-7-12-22)29-30-27(31)35-18-25(32)28-26-19(2)9-8-10-20(26)3/h5-16H,4,17-18H2,1-3H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,26,27,2,33,32,34,23,24,22,31,35,6,8,5,9,28,16,25,21,7,30,4,11,17,20,14,19,12,13,10,18,3,29,15/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(19,20)/rA:35nCCOCCCCCCNCNNCSCCONCCCCCCCCCOCCCCCC/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;s21;s11;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₃S
All Atoms:	63
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2691
Area:	761.004
Solvation:	-5.75599
Coulombic:	-48.235

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.602
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.57
LogP (Chemaxon):	3.92

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

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Chemical Mix	Source	External ID	Descriptor	Value