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Chemical ID: 5136137
Chemical ID:
5136137
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitro-phenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])Cc3ccccc3
InChi [?]:
InChI=1/C19H19N5O4S/c1-23-17(10-13-6-4-3-5-7-13)21-22-19(23)29-12-18(25)20-15-9-8-14(24(26)27)11-16(15)28-2/h3-9,11H,10,12H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,19,27,26,28,25,29,14,13,23,16,8,24,15,12,17,3,9,6,11,4,5,2,20,10,21,22,18,7/E:(4,5)(6,7)(26,27)/CRV:24.5/rA:29nCNCNNCSCCONCCCCCCOCN+OO-CCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;d20;s20;s3;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97293 |
Area: | 642.64 |
Solvation: | -9.09307 |
Coulombic: | -50.7809 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.03 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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