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Chemical ID: 5431346

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)c3ccc(cc3)OC

Chemical ID:

5431346

Name [?]:

2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone

SMILES [?]:

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H25N3O3S/c1-5-16-6-10-19(11-7-16)28-15(2)21-23-24-22(25(21)3)29-14-20(26)17-8-12-18(27-4)13-9-17/h6-13,15H,5,14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,11,17,29,2,4,8,23,27,5,7,24,26,19,10,3,22,25,6,20,12,15,13,14,16,21,28,9,18/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCOCCCNNCNCSCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2895
Area:	667.396
Solvation:	-5.3954
Coulombic:	-36.444

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.518
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.14
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

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

Chemical Mix	Source	External ID	Descriptor	Value