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Chemical ID: 6446572
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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