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Chemical ID: 4108879
Chemical ID:
4108879
Name [?]:
N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2c3ccccc3)SCC(=O)NCc4ccccc4
InChi [?]:
InChI=1/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,28,16,2,6,27,29,15,17,3,5,26,30,14,18,7,24,20,4,25,13,8,21,11,23,9,10,12,22,19/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCCNNCNCCCCCCSCCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2876 |
Area: | 659.185 |
Solvation: | -3.19206 |
Coulombic: | -36.1872 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.05 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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