Chemical ID: 3957043

Cn1c(nnc1SCC(=O)OC)c2cccc(c2)[N+](=O)[O-]
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

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Descriptor Annotations

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