Chemical ID: 5608157

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC#N
Chemical ID:
5608157
Name [?]:
2-[[4-cyclohexyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC#N
InChi [?]:
InChI=1/C20H26N4S/c1-20(2,3)16-11-9-15(10-12-16)18-22-23-19(25-14-13-21)24(18)17-7-5-4-6-8-17/h9-12,17H,4-8,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,21,7,9,6,10,24,23,8,5,16,11,14,2,25,12,13,15,22/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCCCCCCNNCNCCCCCCSCCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H26N4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.6841
Area:580.182
Solvation:-1.82046
Coulombic:-18.1338
Bond Count [?]
All:27
Single:21
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:354.513
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.93
LogP (Chemaxon):5.31

Name Annotations

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Descriptor Annotations

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