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Chemical ID: 7286619
Chemical ID:
7286619
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)c2nnc(n2C)SCC(=O)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H18N4O3S/c1-12-4-3-5-13(8-12)18-21-22-19(23(18)2)27-10-17(24)20-14-6-7-15-16(9-14)26-11-25-15/h3-9H,10-11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,13,4,3,5,20,21,7,24,15,26,2,6,19,22,23,16,8,11,18,9,10,12,17,27,25,14/rA:27nCCCCCCCCNNCNCSCCONCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O3S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5189 |
Area: | 597.982 |
Solvation: | -4.43069 |
Coulombic: | -49.0093 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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