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Chemical ID: 5548162
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
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Experimental Annotations
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Descriptor Annotations
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