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Chemical ID: 5548213
Chemical ID:
5548213
Name [?]:
4-allyl-3-[(3-bromophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2cccc(c2)Br)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15BrN4O2S/c1-2-10-22-17(14-6-8-16(9-7-14)23(24)25)20-21-18(22)26-12-13-4-3-5-15(19)11-13/h2-9,11H,1,10,12H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,19,23,20,22,3,16,10,11,18,15,21,5,8,17,6,7,4,24,25,26,9/E:(6,7)(8,9)(24,25)/CRV:23.5/rA:26nCCCNCNNCSCCCCCCCBrCCCCCCN+OO-/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s5;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91199 |
Area: | 599.347 |
Solvation: | -7.07169 |
Coulombic: | -28.2759 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.68 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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