Chemical ID: 5452012

Cn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccccc3F
Chemical ID:
5452012
Name [?]:
2-fluoro-N-[2-[5-[(2-fluorophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccccc3F
InChi [?]:
InChI=1/C20H19F2N5O2S/c1-27-17(10-11-23-19(29)13-6-2-3-7-14(13)21)25-26-20(27)30-12-18(28)24-16-9-5-4-8-15(16)22/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,26,27,15,14,25,28,16,13,19,20,8,24,29,17,12,3,9,22,6,30,18,21,11,4,5,2,10,23,7/rA:30nCNCNNCSCCONCCCCCCFCCNCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s3;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19F2N5O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.3884
Area:660.286
Solvation:-6.11872
Coulombic:-60.5807
Bond Count [?]
All:32
Single:22
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:431.46
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.18
LogP (Chemaxon):1.75

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Descriptor Annotations

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