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Chemical ID: 7290031
Chemical ID:
7290031
Name [?]:
N-(2,6-diisopropylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
SMILES [?]:
CC(C)c1cccc(c1NC(=O)CSc2[nH]cnn2)C(C)C
InChi [?]:
InChI=1/C16H22N4OS/c1-10(2)12-6-5-7-13(11(3)4)15(12)19-14(21)8-22-16-17-9-18-20-16/h5-7,9-11H,8H2,1-4H3,(H,19,21)(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,6,5,7,13,17,2,20,4,8,11,9,15,16,18,10,19,12,14/E:(1,2,3,4)(6,7)(10,11)(12,13)/rA:22nCCCCCCCCCNCOCSCNCNNCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;s16;d17;d15s18;s8;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4OS |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2547 |
Area: | 530.188 |
Solvation: | -2.99999 |
Coulombic: | -36.4719 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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