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Chemical ID: 7454011
Chemical ID:
7454011
Name [?]:
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2cccc(c2)N(=O)=O)c3ccccc3
InChi [?]:
InChI=1/C17H14N4O3S/c1-20-16(12-6-3-2-4-7-12)18-19-17(20)25-11-15(22)13-8-5-9-14(10-13)21(23)24/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,13,21,25,12,14,16,8,20,11,15,9,3,6,4,5,2,17,10,18,19,7/E:(3,4)(6,7)(23,24)/CRV:21.5/rA:25nCNCNNCSCCOCCCCCCNOOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;d17;s3;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O3S |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.39387 |
Area: | 565.994 |
Solvation: | -8.75597 |
Coulombic: | -32.5599 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.01 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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