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Chemical ID: 6154856
Chemical ID:
6154856
Name [?]:
4-[(3-methoxy-4-pentoxy-phenyl)methyleneamino]-6-methyl-3-thioxo-2H-1,2,4-triazin-5-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C=Nn2c(=O)c(n[nH]c2=S)C
InChi [?]:
InChI=1/C17H22N4O3S/c1-4-5-6-9-24-14-8-7-13(10-15(14)23-3)11-18-21-16(22)12(2)19-20-17(21)25/h7-8,10-11H,4-6,9H2,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,25,14,2,3,4,9,8,5,11,15,20,10,7,12,18,23,16,21,22,17,19,13,6,24/rA:25nCCCCCOCCCCCCOCCNNCOCNNCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;s17;d18;s18;d20;s21;s17s22;d23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64408 |
Area: | 571.289 |
Solvation: | -5.63813 |
Coulombic: | -41.8711 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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