Chemical ID: 5660399

CCn1c(nnc1SCc2ccccc2C#N)c3ccccc3OC
Chemical ID:
5660399
Name [?]:
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
CCn1c(nnc1SCc2ccccc2C#N)c3ccccc3OC
InChi [?]:
InChI=1/C19H18N4OS/c1-3-23-18(16-10-6-7-11-17(16)24-2)21-22-19(23)25-13-15-9-5-4-8-14(15)12-20/h4-11H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,13,12,20,21,14,11,19,22,16,9,15,10,18,23,4,7,17,5,6,3,24,8/rA:25nCCNCNNCSCCCCCCCCNCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;t16;s4;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N4OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.6818
Area:571.983
Solvation:-3.61774
Coulombic:-25.4234
Bond Count [?]
All:27
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:350.439
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.56
LogP (Chemaxon):4.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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