Chemical ID: 7374667

Cc1nnc(n1C2CCCCC2)SCCOc3ccc(cc3)C(C)(C)C
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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