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Chemical ID: 7516963
Chemical ID:
7516963
Name [?]:
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)Nc4cccc(c4)SC
InChi [?]:
InChI=1/C25H24N4O3S2/c1-31-20-11-13-21(14-12-20)32-16-23-27-28-25(29(23)19-8-4-3-5-9-19)34-17-24(30)26-18-7-6-10-22(15-18)33-2/h3-15H,16-17H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,34,19,18,20,29,28,17,21,30,4,8,5,7,32,10,23,27,16,3,6,31,11,24,14,26,12,13,15,25,2,9,33,22/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCOCCCCCCOCCNNCNCCCCCCSCCONCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O3S2 |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.6992 |
Area: | 754.526 |
Solvation: | -6.16395 |
Coulombic: | -48.4715 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.44 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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