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Chemical ID: 4426390
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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