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Chemical ID: 5297093
Chemical ID:
5297093
Name [?]:
4-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(c(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)OC)C
InChi [?]:
InChI=1/C24H22ClN3OS/c1-16-7-8-17(2)19(13-16)15-30-24-27-26-23(18-5-4-6-22(14-18)29-3)28(24)21-11-9-20(25)10-12-21/h4-14H,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,24,23,25,3,4,17,19,16,20,7,27,8,2,5,22,6,18,15,26,13,10,21,12,11,14,28,9/E:(9,10)(11,12)/rA:30nCCCCCCCCSCNNCNCCCCCCClCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;d22s26;s26;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.611 |
Area: | 660.145 |
Solvation: | -2.89258 |
Coulombic: | -23.4486 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.97 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.48 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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