Chemical ID: 5420463

Cc1ccc(c(c1)OC)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)F
Chemical ID:
5420463
Name [?]:
N-(3-fluorophenyl)-2-[[5-[(2-methoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)OC)OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H21FN4O3S/c1-13-7-8-16(17(9-13)27-3)28-11-18-23-24-20(25(18)2)29-12-19(26)22-15-6-4-5-14(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,17,9,25,26,24,3,4,7,28,11,19,2,27,23,5,6,12,20,15,29,22,13,14,16,21,8,10,18/rA:29nCCCCCCCOCOCCNNCNCSCCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN4O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.0533
Area:653.571
Solvation:-7.28596
Coulombic:-49.9216
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:416.47
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.46
LogP (Chemaxon):3.14

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Descriptor Annotations

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