ChemDB: Chemical Search
Download
Chemical ID: 7966330
Chemical ID:
7966330
Name [?]:
6-[1-(4-methoxyphenyl)-3-(p-tolyl)pyrazol-4-yl]-1,3,5-triazine-2,4-diamine
SMILES [?]:
Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)OC)c4nc(nc(n4)N)N
InChi [?]:
InChI=1/C20H19N7O/c1-12-3-5-13(6-4-12)17-16(18-23-19(21)25-20(22)24-18)11-27(26-17)14-7-9-15(28-2)10-8-14/h3-11H,1-2H3,(H4,21,22,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,3,7,4,6,14,18,15,17,10,2,5,13,16,9,8,21,23,25,28,27,22,26,24,12,11,19/E:(3,4)(5,6)(7,8)(9,10)(19,20)(21,22)(23,24)/rA:28nCCCCCCCCCCNNCCCCCCOCCNCNCNNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s9;s21;d22;s23;d24;d21s25;s25;s23;/rC:.0754,1.5034,-.0656;.0755,-.0036,-.0577;-1.1171,-.6933,-.1832;-1.1231,-2.0733,-.1766;.0755,-2.7722,-.0432;1.2741,-2.0719,.0828;1.2686,-.6919,.0693;.0755,-4.2549,-.035;.8273,-5.1205,.8756;.5313,-6.4076,.5261;-.3285,-6.3719,-.5098;-.6044,-5.0416,-.8407;-.8677,-7.4947,-1.1533;-.5263,-8.771,-.7257;-1.058,-9.8762,-1.3595;-1.9334,-9.712,-2.4233;-2.275,-8.437,-2.851;-1.748,-7.3309,-2.2147;-2.4563,-10.8007,-3.0472;-3.3081,-10.3123,-4.0855;1.7323,-4.6858,1.9623;1.8307,-3.3946,2.2707;2.644,-3.0051,3.2471;3.3591,-3.9044,3.9156;3.2616,-5.1941,3.6084;2.4447,-5.5861,2.636;4.0049,-6.1268,4.303;2.7465,-1.6662,3.5667;
Chemical Details
Atom Count
Formula: | C9H12FNO |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0989 |
Area: | 584.117 |
Solvation: | -3.50401 |
Coulombic: | -64.737 |
Bond Count [?]
All: | 50 |
Single: | 39 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.411 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|