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Chemical ID: 5417780
Chemical ID:
5417780
Name [?]:
3-(4-chlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
c1cc(ccc1CSc2[nH]c(nn2)c3ccc(cc3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H11ClN4O2S/c16-12-5-3-11(4-6-12)14-17-15(19-18-14)23-9-10-1-7-13(8-2-10)20(21)22/h1-8H,9H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,15,19,16,18,2,4,7,6,14,17,3,11,9,20,10,12,13,21,22,23,8/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:20.5/rA:23nCCCCCCCSCNCNNCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;d9s12;s11;s14;d15;s16;d17;d14s18;s17;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11ClN4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.93776 |
Area: | 558.886 |
Solvation: | -7.03439 |
Coulombic: | -31.3259 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.792 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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