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Chemical ID: 7966323
Chemical ID:
7966323
Name [?]:
6-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-pyrazol-4-yl]-1,3,5-triazine-2,4-diamine
SMILES [?]:
COc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)Cl)c4nc(nc(n4)N)N
InChi [?]:
InChI=1/C19H16ClN7O/c1-28-14-8-2-11(3-9-14)16-15(17-23-18(21)25-19(22)24-17)10-27(26-16)13-6-4-12(20)5-7-13/h2-10H,1H3,(H4,21,22,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,7,16,18,15,19,4,8,11,6,17,14,3,10,9,21,23,25,20,28,27,22,26,24,13,12,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)(21,22)(23,24)/rA:28nCOCCCCCCCCCNNCCCCCCClCNCNCNNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s10;s21;d22;s23;d24;d21s25;s25;s23;/rC:.9094,.3594,-.9326;-.0669,.0651,.0685;.613,-.3387,1.1734;2.0003,-.3881,1.1535;2.6933,-.7971,2.2733;1.9992,-1.1611,3.4265;.606,-1.1103,3.4433;-.0809,-.6954,2.3218;2.7411,-1.6016,4.632;2.4144,-2.7455,5.4859;3.3576,-2.7789,6.4735;4.2087,-1.7545,6.2732;3.8207,-1.0424,5.134;5.3147,-1.4522,7.0785;5.6076,-2.2418,8.1826;6.6983,-1.9417,8.9748;7.4989,-.8551,8.6692;7.2091,-.0666,7.5695;6.123,-.3658,6.7707;8.8689,-.4801,9.6675;1.2829,-3.6827,5.3126;.5125,-3.6039,4.2298;-.5035,-4.4466,4.0749;-.7508,-5.3677,5.0009;.0179,-5.4473,6.0825;1.0377,-4.609,6.2367;-.2402,-6.4038,7.0435;-1.3024,-4.3651,2.9523;
Chemical Details
Atom Count
Formula: | C9H12FNO |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.487 |
Area: | 598.687 |
Solvation: | -3.48018 |
Coulombic: | -65.0498 |
Bond Count [?]
All: | 47 |
Single: | 36 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.83 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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