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Chemical ID: 6443431
Chemical ID:
6443431
Name [?]:
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H18N4O3S/c1-3-22-18(15-8-10-16(11-9-15)23(25)26)20-21-19(22)27-12-17(24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,14,16,13,17,20,24,21,23,9,15,12,19,22,10,4,7,5,6,3,25,11,26,27,8/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:23.5/rA:27nCCNCNNCSCCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.0492 |
Area: | 612.871 |
Solvation: | -8.27258 |
Coulombic: | -33.2347 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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