Chemical ID: 6446572

CCn1c(nnc1SCc2ccc3ccccc3c2)Cc4ccccc4
Chemical ID:
6446572
Name [?]:
3-benzyl-4-ethyl-5-(2-naphthylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc3ccccc3c2)Cc4ccccc4
InChi [?]:
InChI=1/C22H21N3S/c1-2-25-21(15-17-8-4-3-5-9-17)23-24-22(25)26-16-18-12-13-19-10-6-7-11-20(19)14-18/h3-14H,2,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,15,16,22,26,14,17,11,12,19,20,9,21,10,13,18,4,7,5,6,3,8/E:(4,5)(8,9)/rA:26nCCNCNNCSCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s4;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.6146
Area:588.69
Solvation:-2.10267
Coulombic:-16.156
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:359.488
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:7.0
LogP (Chemaxon):5.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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