Chemical ID: 6923993

CC(C)Cn1c(nnc1SCc2cccc3c2cccc3)Cc4ccccc4
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

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Descriptor Annotations

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