Chemical ID: 5442914

CCNC(=O)CSc1nnc(n1CC=C)COc2ccccc2F
Chemical ID:
5442914
Name [?]:
2-[[4-allyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-acetamide
SMILES [?]:
CCNC(=O)CSc1nnc(n1CC=C)COc2ccccc2F
InChi [?]:
InChI=1/C16H19FN4O2S/c1-3-9-21-14(10-23-13-8-6-5-7-12(13)17)19-20-16(21)24-11-15(22)18-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:15,1,14,2,21,20,22,19,13,16,6,23,18,11,4,8,24,3,10,9,12,5,17,7/rA:24nCCNCOCSCNNCNCCCCOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19FN4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.01239
Area:575.181
Solvation:-5.36713
Coulombic:-45.6473
Bond Count [?]
All:25
Single:18
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:350.412
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.85
LogP (Chemaxon):1.85

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