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Chemical ID: 5431496

COc1ccc(cc1)OCCSc2nnc(n2c3ccccc3)c4ccco4

Chemical ID:

5431496

Name [?]:

3-(2-furyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1)OCCSc2nnc(n2c3ccccc3)c4ccco4

InChi [?]:

InChI=1/C21H19N3O3S/c1-25-17-9-11-18(12-10-17)26-14-15-28-21-23-22-20(19-8-5-13-27-19)24(21)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,26,19,23,25,4,8,5,7,27,10,11,18,3,6,24,16,13,15,14,17,2,9,28,12/E:(3,4)(6,7)(9,10)(11,12)/rA:28nCOCCCCCCOCCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8861
Area:	620.566
Solvation:	-4.62802
Coulombic:	-36.626

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	393.46
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.9
LogP (Chemaxon):	4.01

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