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Chemical ID: 5545241
Chemical ID:
5545241
Name [?]:
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methyl-phenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1NC(=O)CSc2nnc(n2N)COc3ccccc3)F
InChi [?]:
InChI=1/C18H18FN5O2S/c1-12-7-8-13(19)9-15(12)21-17(25)11-27-18-23-22-16(24(18)20)10-26-14-5-3-2-4-6-14/h2-9H,10-11,20H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,3,4,6,19,11,2,5,21,7,16,9,13,27,18,8,15,14,17,10,20,12/E:(3,4)(5,6)/rA:27nCCCCCCCNCOCSCNNCNNCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;d24;d21s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18FN5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0734 |
Area: | 608.543 |
Solvation: | -5.14022 |
Coulombic: | -54.5079 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.432 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.66 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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