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Chemical ID: 7374667
Chemical ID:
7374667
Name [?]:
4-cyclohexyl-3-methyl-5-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILES [?]:
Cc1nnc(n1C2CCCCC2)SCCOc3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C21H31N3OS/c1-16-22-23-20(24(16)18-8-6-5-7-9-18)26-15-14-25-19-12-10-17(11-13-19)21(2,3)4/h10-13,18H,5-9,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,10,9,11,8,12,19,21,18,22,15,14,2,20,7,17,5,23,3,4,6,16,13/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:26nCCNNCNCCCCCCSCCOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;s10;s7s11;s5;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31N3OS |
All Atoms: | 57 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7728 |
Area: | 611.553 |
Solvation: | -2.516 |
Coulombic: | -21.9263 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.65 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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