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Chemical ID: 5608157
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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Experimental Annotations
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Descriptor Annotations
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