Chemical ID: 4426390

CCSc1nnc(n1Cc2ccccc2)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
4426390
Name [?]:
4-benzyl-3-ethylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILES [?]:
CCSc1nnc(n1Cc2ccccc2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H16N4O2S/c1-2-24-17-19-18-16(14-9-6-10-15(11-14)21(22)23)20(17)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,18,11,15,17,19,21,9,10,16,20,7,4,6,5,8,22,23,24,3/E:(4,5)(7,8)(22,23)/CRV:21.5/rA:24nCCSCNNCNCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;s10;d11;s12;d13;d10s14;s7;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:6.10649
Area:536.247
Solvation:-7.29969
Coulombic:-26.4834
Bond Count [?]
All:26
Single:17
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:340.401
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.89
LogP (Chemaxon):4.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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