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Chemical ID: 4790609

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C)C)c4ccc(cc4)C

Chemical ID:

4790609

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C)C)c4ccc(cc4)C

InChi [?]:

InChI=1/C27H28N4O2S/c1-5-33-24-14-12-23(13-15-24)31-26(21-9-6-18(2)7-10-21)29-30-27(31)34-17-25(32)28-22-11-8-19(3)20(4)16-22/h6-16H,5,17H2,1-4H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,34,27,26,2,30,32,22,29,33,21,6,8,5,9,25,16,31,23,24,28,20,7,4,17,11,14,19,12,13,10,18,3,15/E:(6,7)(9,10)(12,13)(14,15)/rA:34nCCOCCCCCCNCNNCSCCONCCCCCCCCCCCCCCC/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;s24;s23;s11;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2315
Area:	736.41
Solvation:	-4.17877
Coulombic:	-41.5891

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.603
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.75
LogP (Chemaxon):	6.2

Name Annotations

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

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