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Chemical ID: 4789638
Chemical ID:
4789638
Name [?]:
N-(3-fluoro-4-methyl-phenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1F)NC(=O)CSc2nnc(n2C)c3ccccc3
InChi [?]:
InChI=1/C18H17FN4OS/c1-12-8-9-14(10-15(12)19)20-16(24)11-25-18-22-21-17(23(18)2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,19,23,22,24,21,25,3,4,6,12,2,20,5,7,10,17,14,8,9,16,15,18,11,13/E:(4,5)(6,7)/rA:25nCCCCCCCFNCOCSCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17FN4OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5504 |
Area: | 562.59 |
Solvation: | -3.51438 |
Coulombic: | -37.5811 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.92 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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