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Chemical ID: 5685108
Chemical ID:
5685108
Name [?]:
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H30N4OS/c1-7-12-25-19(16-8-10-17(11-9-16)21(4,5)6)23-24-20(25)27-14-18(26)22-13-15(2)3/h7-11,15H,1,12-14H2,2-6H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:17,1,3,25,26,27,16,19,23,20,22,15,4,8,2,18,21,6,13,10,24,5,12,11,14,7,9/E:(2,3)(4,5,6)(8,9)(10,11)/rA:27nCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6972 |
Area: | 650.241 |
Solvation: | -2.55877 |
Coulombic: | -37.2128 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 386.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.47 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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