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Chemical ID: 5752605
Chemical ID:
5752605
Name [?]:
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccccc1[N+](=O)[O-])Sc2nnc(n2C3CCCCC3)c4ccccc4F
InChi [?]:
InChI=1/C23H24FN5O3S/c1-15(22(30)25-19-13-7-8-14-20(19)29(31)32)33-23-27-26-21(17-11-5-6-12-18(17)24)28(23)16-9-3-2-4-10-16/h5-8,11-16H,2-4,9-10H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,29,30,8,9,22,26,28,31,7,10,2,21,27,32,6,11,19,3,16,33,5,18,17,20,12,4,13,14,15/E:(3,4)(9,10)(31,32)/CRV:29.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s21s25;s19;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN5O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.04273 |
Area: | 673.705 |
Solvation: | -7.79989 |
Coulombic: | -52.5189 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.23 |
LogP (Chemaxon): | 5.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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