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Chemical ID: 7533299
Chemical ID:
7533299
Name [?]:
2-[[4-allyl-5-[(2,3-dichlorophenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)CC(=O)Nc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C21H18Cl2FN5O2S/c1-2-10-29-17(11-18(30)26-16-9-5-6-13(22)20(16)23)27-28-21(29)32-12-19(31)25-15-8-4-3-7-14(15)24/h2-9H,1,10-12H2,(H,25,31)(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,27,28,18,15,26,3,21,10,29,19,14,25,5,22,11,30,8,32,31,20,13,24,6,7,4,23,12,9/rA:32nCCCNCNNCSCCONCCCCCCFCCONCCCCCCClCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18Cl2FN5O2S |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.5985 |
Area: | 702.601 |
Solvation: | -4.96652 |
Coulombic: | -57.8548 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.39 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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