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Chemical ID: 5304442
Chemical ID:
5304442
Name [?]:
3-[(3-chlorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3cccc(c3)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-28-20-11-9-19(10-12-20)27-22(17-6-4-8-21(14-17)29-2)25-26-23(27)30-15-16-5-3-7-18(24)13-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,18,25,17,24,19,26,5,7,4,8,21,28,15,16,23,20,6,3,27,10,13,22,11,12,9,2,29,14/E:(9,10)(11,12)/rA:30nCOCCCCCCNCNNCSCCCCCCCClCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s10;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3876 |
Area: | 666.063 |
Solvation: | -4.26392 |
Coulombic: | -30.0789 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.52 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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