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Chemical ID: 5435432
Chemical ID:
5435432
Name [?]:
N-(3-cyanophenyl)-2-[[4-cyclohexyl-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)Nc5cccc(c5)C#N
InChi [?]:
InChI=1/C28H27N5OS/c29-18-20-8-6-12-23(16-20)30-27(34)19-35-28-32-31-26(33(28)24-13-2-1-3-14-24)17-22-11-7-10-21-9-4-5-15-25(21)22/h4-12,15-16,24H,1-3,13-14,17,19H2,(H,30,34)
InChi Info:
AuxInfo=1/1/N:20,19,21,1,2,30,8,31,6,7,9,29,18,22,3,33,11,34,24,32,5,10,28,17,4,12,25,15,35,27,13,14,16,26,23/E:(2,3)(13,14)/rA:35nCCCCCCCCCCCCNNCNCCCCCCSCCONCCCCCCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;t34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N5OS |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4474 |
Area: | 726.427 |
Solvation: | -3.71332 |
Coulombic: | -37.9188 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.16 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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