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Chemical ID: 6580459
Chemical ID:
6580459
Name [?]:
N-(2-methoxy-4-nitro-phenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
SMILES [?]:
COc1cc(ccc1NC(=O)CSc2[nH]cnn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H11N5O4S/c1-20-9-4-7(16(18)19)2-3-8(9)14-10(17)5-21-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,6,7,4,12,16,5,8,3,10,14,15,17,9,18,19,11,20,21,2,13/E:(18,19)/CRV:16.5/rA:21nCOCCCCCCNCOCSCNCNNN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;d14s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N5O4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.20724 |
Area: | 501.077 |
Solvation: | -9.31969 |
Coulombic: | -52.2423 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.96 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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