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Chemical ID: 5460446
Chemical ID:
5460446
Name [?]:
2-[[5-[3-(4-methoxy-2-methyl-phenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
Cc1cc(ccc1CCCc2nnc(n2C)SCC(=O)c3ccc(cc3)OC)OC
InChi [?]:
InChI=1/C23H27N3O3S/c1-16-14-20(29-4)13-8-17(16)6-5-7-22-24-25-23(26(22)2)30-15-21(27)18-9-11-19(28-3)12-10-18/h8-14H,5-7,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,28,30,9,8,10,6,22,26,23,25,5,3,18,2,7,21,24,4,19,11,14,12,13,15,20,27,29,17/E:(9,10)(11,12)/rA:30nCCCCCCCCCCCNNCNCSCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s4;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6098 |
Area: | 695.673 |
Solvation: | -5.78204 |
Coulombic: | -34.4056 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.93 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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