Chemical ID: 4766183

COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4ccco4
Chemical ID:
4766183
Name [?]:
4-[[5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4ccco4
InChi [?]:
InChI=1/C21H16N4O2S/c1-26-18-10-8-17(9-11-18)25-20(19-3-2-12-27-19)23-24-21(25)28-14-16-6-4-15(13-22)5-7-16/h2-12H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,18,20,17,21,5,7,4,8,27,22,15,19,16,6,3,24,10,13,23,11,12,9,2,28,14/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCOCCCCCCNCNNCSCCCCCCCCNCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;t22;s10;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.4355
Area:617.402
Solvation:-3.99958
Coulombic:-32.4659
Bond Count [?]
All:31
Single:20
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:388.444
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.41
LogP (Chemaxon):4.13

Name Annotations

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Descriptor Annotations

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