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Chemical ID: 5132134
Chemical ID:
5132134
Name [?]:
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H21N5O4S/c1-17-7-5-6-10-21(17)33-15-22-26-27-24(28(22)19-8-3-2-4-9-19)34-16-23(30)25-18-11-13-20(14-12-18)29(31)32/h2-14H,15-16H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,4,5,3,16,20,6,27,31,28,30,9,22,2,26,15,29,7,10,23,13,25,11,12,14,32,24,33,34,8,21/E:(3,4)(8,9)(11,12)(13,14)(31,32)/CRV:29.5/rA:34nCCCCCCCOCCNNCNCCCCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N5O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38573 |
Area: | 730.864 |
Solvation: | -9.88588 |
Coulombic: | -52.5861 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.77 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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