Chemical ID: 5099387

Cc1cccc(c1)c2nc([nH]n2)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-]
Chemical ID:
5099387
Name [?]:
2-[[5-(m-tolyl)-2H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1cccc(c1)c2nc([nH]n2)SCC(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N5O3S/c1-11-3-2-4-12(9-11)16-19-17(21-20-16)26-10-15(23)18-13-5-7-14(8-6-13)22(24)25/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,19,23,20,22,7,14,2,6,18,21,15,8,10,17,9,12,11,24,16,25,26,13/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCCCCCCCCNCNNSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N5O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.58152
Area:598.105
Solvation:-8.3711
Coulombic:-49.6294
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:369.399
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.63
LogP (Chemaxon):4.35

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Descriptor Annotations

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