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Chemical ID: 7315740
Chemical ID:
7315740
Name [?]:
1-(2,4-dimethylphenyl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)CSc2nnc(n2C(C)C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C22H25N3O2S/c1-14(2)25-21(17-7-9-18(27-5)10-8-17)23-24-22(25)28-13-20(26)19-11-6-15(3)12-16(19)4/h6-12,14H,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:19,20,1,8,28,3,22,26,23,25,4,7,11,18,2,6,21,24,5,9,16,13,15,14,17,10,27,12/E:(1,2)(7,8)(9,10)/rA:28nCCCCCCCCCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s18;s16;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8633 |
Area: | 627.81 |
Solvation: | -3.83196 |
Coulombic: | -29.3461 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.79 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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