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Chemical ID: 4834250
Chemical ID:
4834250
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
InChi [?]:
InChI=1/C26H26FN3OS/c1-26(2,3)20-10-8-19(9-11-20)24-28-29-25(32-17-18-6-5-7-21(27)16-18)30(24)22-12-14-23(31-4)15-13-22/h5-16H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,28,27,29,7,9,6,10,17,21,18,20,31,25,26,8,5,30,16,19,11,14,2,32,12,13,15,22,24/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCCCCCCNNCNCCCCCCOCSCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26FN3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3224 |
Area: | 682.028 |
Solvation: | -3.72828 |
Coulombic: | -27.5788 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 447.569 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.96 |
LogP (Chemaxon): | 7.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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