Chemical ID: 6154856

CCCCCOc1ccc(cc1OC)C=Nn2c(=O)c(n[nH]c2=S)C
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

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