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Chemical ID: 3957043
Chemical ID:
3957043
Name [?]:
methyl 2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
Cn1c(nnc1SCC(=O)OC)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N4O4S/c1-15-11(8-4-3-5-9(6-8)16(18)19)13-14-12(15)21-7-10(17)20-2/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,15,14,16,18,8,13,17,9,3,6,4,5,2,19,10,20,21,11,7/E:(18,19)/CRV:16.5/rA:21nCNCNNCSCCOOCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s3;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N4O4S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.20548 |
Area: | 503.347 |
Solvation: | -8.37819 |
Coulombic: | -41.4407 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 308.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.26 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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