Chemical ID: 5707012

CC(C)CNC(=O)CSc1nnc(n1CC=C)COc2ccc(cc2)F
Chemical ID:
5707012
Name [?]:
2-[[4-allyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CC(C)CNC(=O)CSc1nnc(n1CC=C)COc2ccc(cc2)F
InChi [?]:
InChI=1/C18H23FN4O2S/c1-4-9-23-16(11-25-15-7-5-14(19)6-8-15)21-22-18(23)26-12-17(24)20-10-13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:17,1,3,16,22,24,21,25,15,4,18,8,2,23,20,13,6,10,26,5,12,11,14,7,19,9/E:(2,3)(5,6)(7,8)/rA:26nCCCCNCOCSCNNCNCCCCOCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23FN4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6029
Area:625.257
Solvation:-5.02856
Coulombic:-45.5681
Bond Count [?]
All:27
Single:20
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:378.465
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.5
LogP (Chemaxon):2.73

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Descriptor Annotations

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