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Chemical ID: 5587032

Chemical ID:

5587032

Name [?]:

3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-methyl-1,2,4-triazole

SMILES [?]:

CCOc1ccc(cc1)OCCSc2nnc(n2C)c3cccc(c3)OC

InChi [?]:

InChI=1/C20H23N3O3S/c1-4-25-16-8-10-17(11-9-16)26-12-13-27-20-22-21-19(23(20)2)15-6-5-7-18(14-15)24-3/h5-11,14H,4,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,27,2,22,21,23,5,9,6,8,11,12,25,20,4,7,24,17,14,16,15,18,26,3,10,13/E:(8,9)(10,11)/rA:27nCCOCCCCCCOCCSCNNCNCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8522
Area:	635.862
Solvation:	-5.04438
Coulombic:	-35.7842

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	385.481
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.97
LogP (Chemaxon):	3.74

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value