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Chemical ID: 6453098
Chemical ID:
6453098
Name [?]:
N-[(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-4-chloro-2-methyl-aniline
SMILES [?]:
Cc1cc(ccc1NCc2nnc(n2c3ccccc3)SCc4ccccc4)Cl
InChi [?]:
InChI=1/C23H21ClN4S/c1-17-14-19(24)12-13-21(17)25-15-22-26-27-23(28(22)20-10-6-3-7-11-20)29-16-18-8-4-2-5-9-18/h2-14,25H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,18,25,27,17,19,24,28,16,20,5,6,3,9,22,2,23,4,15,7,10,13,29,8,11,12,14,21/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCNCCNNCNCCCCCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21ClN4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4894 |
Area: | 668.074 |
Solvation: | -2.21248 |
Coulombic: | -28.1642 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.958 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.33 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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