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Chemical ID: 5403323
Chemical ID:
5403323
Name [?]:
2-[4-methyl-5-[(4-methyl-3-nitro-phenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H22N6O4S/c1-13-6-4-5-7-16(13)23-19(28)11-18-24-25-21(26(18)3)32-12-20(29)22-15-9-8-14(2)17(10-15)27(30)31/h4-10H,11-12H2,1-3H3,(H,22,29)(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,32,17,4,5,3,6,25,24,28,11,19,2,26,23,7,27,12,9,20,15,22,8,13,14,16,29,10,21,30,31,18/E:(30,31)/CRV:27.5/rA:32nCCCCCCCNCOCCNNCNCSCCONCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;d29;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N6O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91049 |
Area: | 702.548 |
Solvation: | -9.65321 |
Coulombic: | -62.0474 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.503 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.59 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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