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Chemical ID: 7531093
Chemical ID:
7531093
Name [?]:
5-(4-isobutoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol
SMILES [?]:
CC(C)COc1ccc(cc1)c2nnc(n2c3ccccc3)S
InChi [?]:
InChI=1/C18H19N3OS/c1-13(2)12-22-16-10-8-14(9-11-16)17-19-20-18(23)21(17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,18,22,8,10,7,11,4,2,9,17,6,12,15,13,14,16,5,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCOCCCCCCCNNCNCCCCCCS/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3OS |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.6906 |
Area: | 531.838 |
Solvation: | -2.60535 |
Coulombic: | -23.8151 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.25 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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