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Chemical ID: 5452012
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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