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Chemical ID: 6923993
Chemical ID:
6923993
Name [?]:
3-benzyl-4-isobutyl-5-(1-naphthylmethylsulfanyl)-1,2,4-triazole
SMILES [?]:
CC(C)Cn1c(nnc1SCc2cccc3c2cccc3)Cc4ccccc4
InChi [?]:
InChI=1/C24H25N3S/c1-18(2)16-27-23(15-19-9-4-3-5-10-19)25-26-24(27)28-17-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,18H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,26,25,27,20,19,14,24,28,21,15,13,18,22,4,11,2,23,16,12,17,6,9,7,8,5,10/E:(1,2)(4,5)(9,10)/rA:28nCCCCNCNNCSCCCCCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s19;s16d20;s6;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3362 |
Area: | 615.611 |
Solvation: | -2.05405 |
Coulombic: | -16.9285 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.66 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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