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Chemical ID: 6443432
Chemical ID:
6443432
Name [?]:
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(4-nitrophenyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15ClN4O2S/c1-2-21-16(13-5-9-15(10-6-13)22(23)24)19-20-17(21)25-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,15,18,22,12,14,19,21,9,10,17,13,20,4,7,16,5,6,3,23,24,25,8/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCClCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60775 |
Area: | 588.856 |
Solvation: | -7.11366 |
Coulombic: | -26.9154 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.845 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.32 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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