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Chemical ID: 5306611
Chemical ID:
5306611
Name [?]:
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
COc1cccc(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-28-20-7-3-5-16(13-20)15-30-23-26-25-22(17-6-4-8-21(14-17)29-2)27(23)19-11-9-18(24)10-12-19/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,5,25,6,24,4,26,18,20,17,21,8,28,9,7,23,19,16,3,27,14,11,22,13,12,15,2,29,10/E:(9,10)(11,12)/rA:30nCOCCCCCCCSCNNCNCCCCCCClCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s14;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: | 12.202 |
Area: | 658.427 |
Solvation: | -4.25872 |
Coulombic: | -30.141 |
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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