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Chemical ID: 6183161
Chemical ID:
6183161
Name [?]:
N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitro-benzamide
SMILES [?]:
CCCCSc1nnc(n1c2cccc(c2)C(F)(F)F)CNC(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C22H22F3N5O3S/c1-3-4-10-34-21-28-27-19(29(21)17-7-5-6-16(12-17)22(23,24)25)13-26-20(31)15-9-8-14(2)18(11-15)30(32)33/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,34,2,3,13,14,12,27,26,4,30,16,21,28,25,15,11,29,9,23,6,17,18,19,20,22,8,7,10,31,24,32,33,5/E:(23,24,25)(32,33)/CRV:30.5/rA:34nCCCCSCNNCNCCCCCCCFFFCNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s9;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22F3N5O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74753 |
Area: | 725.765 |
Solvation: | -8.39658 |
Coulombic: | -65.3426 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.0 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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