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Chemical ID: 7253457
Chemical ID:
7253457
Name [?]:
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)F)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21FN4O2S/c1-4-25-18(14-5-11-17(27-3)12-6-14)23-24-20(25)28-13(2)19(26)22-16-9-7-15(21)8-10-16/h5-13H,4H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,10,28,2,22,26,16,18,15,19,23,25,9,21,17,14,24,4,11,7,20,13,5,6,3,12,27,8/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCNCNNCSCCCONCCCCCCFCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s4;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21FN4O2S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5437 |
Area: | 611.808 |
Solvation: | -4.75147 |
Coulombic: | -44.6522 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.32 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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