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Chemical ID: 7165893
Chemical ID:
7165893
Name [?]:
4-cyclohexyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazole-3-thiol
SMILES [?]:
c1cc(cc(c1)OC(C(F)F)(F)F)c2nnc(n2C3CCCCC3)S
InChi [?]:
InChI=1/C16H17F4N3OS/c17-14(18)16(19,20)24-12-8-4-5-10(9-12)13-21-22-15(25)23(13)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:22,21,23,1,2,20,24,6,4,3,19,5,14,9,17,8,10,11,12,13,15,16,18,7,25/E:(2,3)(6,7)(17,18)(19,20)/rA:25nCCCCCCOCCFFFFCNNCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s9;s8;s8;s3;d14;s15;d16;s14s17;s18;s19;s20;s21;s22;s19s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17F4N3OS |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13492 |
Area: | 517.822 |
Solvation: | -3.81062 |
Coulombic: | -47.6192 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.05 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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