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Chemical ID: 5679548
Chemical ID:
5679548
Name [?]:
2-[(4-allyl-5-benzo[1,3]dioxol-5-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H16N4O5S/c1-2-9-23-19(14-5-8-17-18(10-14)29-12-28-17)21-22-20(23)30-11-16(25)13-3-6-15(7-4-13)24(26)27/h2-8,10H,1,9,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,14,18,23,15,17,24,3,27,10,29,13,22,16,11,25,26,5,8,6,7,4,19,12,20,21,30,28,9/E:(3,4)(6,7)(26,27)/CRV:24.5/rA:30nCCCNCNNCSCCOCCCCCCNOOCCCCCCOCO/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;d19;s5;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81693 |
Area: | 640.832 |
Solvation: | -10.2039 |
Coulombic: | -49.1666 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.38 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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