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Chemical ID: 6911319
Chemical ID:
6911319
Name [?]:
3-[[5-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILES [?]:
c1cc(cc(c1)n2c(nnc2SCCC(=O)O)c3cccnc3)C(F)(F)F
InChi [?]:
InChI=1/C17H13F3N4O2S/c18-17(19,20)12-4-1-5-13(9-12)24-15(11-3-2-7-21-10-11)22-23-16(24)27-8-6-14(25)26/h1-5,7,9-10H,6,8H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,20,19,2,6,14,21,13,4,23,18,3,5,15,8,11,24,25,26,27,22,9,10,7,16,17,12/E:(18,19,20)(25,26)/rA:27nCCCCCCNCNNCSCCCOOCCCCNCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s15;s8;s18;d19;s20;d21;d18s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F3N4O2S |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3407 |
Area: | 567.419 |
Solvation: | -3.8448 |
Coulombic: | -61.4543 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.77 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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