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Chemical ID: 7531800
Chemical ID:
7531800
Name [?]:
N-[2-[4-allyl-5-[(2-fluorophenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CCNC(=O)c3ccccc3F
InChi [?]:
InChI=1/C22H21F2N5O2S/c1-2-13-29-19(11-12-25-21(31)15-7-3-4-8-16(15)23)27-28-22(29)32-14-20(30)26-18-10-6-5-9-17(18)24/h2-10H,1,11-14H2,(H,25,31)(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,28,29,17,16,27,30,18,15,21,22,3,10,26,31,19,14,5,11,24,8,32,20,23,13,6,7,4,12,25,9/rA:32nCCCNCNNCSCCONCCCCCCFCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21F2N5O2S |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1036 |
Area: | 687.806 |
Solvation: | -6.09159 |
Coulombic: | -62.4561 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 12 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.8 |
LogP (Chemaxon): | None |
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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