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Chemical ID: 5712236
Chemical ID:
5712236
Name [?]:
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)-acetamide
SMILES [?]:
Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(c(c3F)F)F
InChi [?]:
InChI=1/C17H13F3N4OS/c1-10-22-23-17(24(10)11-5-3-2-4-6-11)26-9-14(25)21-13-8-7-12(18)15(19)16(13)20/h2-8H,9H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,20,19,14,2,7,21,18,15,22,23,5,26,25,24,17,3,4,6,16,13/E:(3,4)(5,6)/rA:26nCCNNCNCCCCCCSCCONCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F3N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86429 |
Area: | 553.208 |
Solvation: | -4.96591 |
Coulombic: | -42.446 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.86 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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