Chemical ID: 7165893

c1cc(cc(c1)OC(C(F)F)(F)F)c2nnc(n2C3CCCCC3)S
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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