Chemical ID: 6714676

C=CCn1c(nnc1SCC(=O)[O-])c2ccc(cc2)[N+](=O)[O-]
Chemical ID:
6714676
Name [?]:
2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
C=CCn1c(nnc1SCC(=O)[O-])c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H12N4O4S/c1-2-7-16-12(14-15-13(16)22-8-11(18)19)9-3-5-10(6-4-9)17(20)21/h2-6H,1,7-8H2,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,15,19,16,18,3,10,14,17,11,5,8,6,7,4,20,12,13,21,22,9/E:(3,4)(5,6)(18,19)(20,21)/CRV:17.5/rA:22nCCCNCNNCSCCOO-CCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s5;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11N4O4S-
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-35.3446
Area:510.848
Solvation:-48.1158
Coulombic:-26.7053
Bond Count [?]
All:23
Single:15
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:319.317
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.08
LogP (Chemaxon):2.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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