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Chemical ID: 7293338
Chemical ID:
7293338
Name [?]:
N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
Cc1nnc(n1c2ccccc2)SCC(=O)N(Cc3ccccc3)C(C)(C)C
InChi [?]:
InChI=1/C22H26N4OS/c1-17-23-24-21(26(17)19-13-9-6-10-14-19)28-16-20(27)25(22(2,3)4)15-18-11-7-5-8-12-18/h5-14H,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,22,10,21,23,9,11,20,24,8,12,18,14,2,19,7,15,5,25,3,4,17,6,16,13/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNNCNCCCCCCSCCONCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4OS |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.558 |
Area: | 610.025 |
Solvation: | -2.69267 |
Coulombic: | -29.9566 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.97 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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