Chemical ID: 5548162

CC(C)(C)c1ccc(cc1)CSc2nnc(n2C)Cc3cccc4c3cccc4
Chemical ID:
5548162
Name [?]:
4-methyl-3-(1-naphthylmethyl)-5-[(4-tert-butylphenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)CSc2nnc(n2C)Cc3cccc4c3cccc4
InChi [?]:
InChI=1/C25H27N3S/c1-25(2,3)21-14-12-18(13-15-21)17-29-24-27-26-23(28(24)4)16-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,28,27,22,29,23,21,26,7,9,6,10,19,11,8,24,20,5,25,16,13,2,15,14,17,12/E:(1,2,3)(12,13)(14,15)/rA:29nCCCCCCCCCCCSCNNCNCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27N3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.7612
Area:637.375
Solvation:-2.17322
Coulombic:-16.4986
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:401.568
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:8.4
LogP (Chemaxon):6.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue