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Chemical ID: 4465119

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3cccc(c3)SC

Chemical ID:

4465119

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3cccc(c3)SC

InChi [?]:

InChI=1/C22H26N4O2S2/c1-5-16-9-11-18(12-10-16)28-15(2)21-24-25-22(26(21)3)30-14-20(27)23-17-7-6-8-19(13-17)29-4/h6-13,15H,5,14H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,11,17,30,2,25,24,26,4,8,5,7,28,19,10,3,23,6,27,20,12,15,22,13,14,16,21,9,29,18/E:(9,10)(11,12)/rA:30cCCCCCCCCOCCCNNCNCSCCONCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.994
Area:	702.741
Solvation:	-4.57451
Coulombic:	-42.0472

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.6
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.38
LogP (Chemaxon):	4.85

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

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Chemical Mix	Source	External ID	Descriptor	Value