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Chemical ID: 7320504
Chemical ID:
7320504
Name [?]:
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)propanamide
SMILES [?]:
CC(C(=O)Nc1cccc2c1cccc2)Sc3nnc(n3N)c4ccccc4F
InChi [?]:
InChI=1/C21H18FN5OS/c1-13(20(28)24-18-12-6-8-14-7-2-3-9-15(14)18)29-21-26-25-19(27(21)23)16-10-4-5-11-17(16)22/h2-13H,23H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,14,13,25,26,8,15,9,12,24,27,7,2,10,11,23,28,6,20,3,17,29,22,5,19,18,21,4,16/rA:29cCCCONCCCCCCCCCCSCNNCNNCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s2;s16;d17;s18;d19;s17s20;s21;s20;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FN5OS |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2513 |
Area: | 606.272 |
Solvation: | -3.90554 |
Coulombic: | -49.6374 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.465 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.19 |
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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