Chemical ID: 4475306

CCn1c(nnc1SCc2ccccc2C#N)c3ccccc3
Chemical ID:
4475306
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILES [?]:
CCn1c(nnc1SCc2ccccc2C#N)c3ccccc3
InChi [?]:
InChI=1/C18H16N4S/c1-2-22-17(14-8-4-3-5-9-14)20-21-18(22)23-13-16-11-7-6-10-15(16)12-19/h3-11H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,13,12,19,23,14,11,16,9,18,15,10,4,7,17,5,6,3,8/E:(4,5)(8,9)/rA:23nCCNCNNCSCCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;t16;s4;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:11.486
Area:535.235
Solvation:-1.89489
Coulombic:-19.4261
Bond Count [?]
All:25
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:320.413
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.65
LogP (Chemaxon):4.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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