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Chemical ID: 6443271
Chemical ID:
6443271
Name [?]:
2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Sc2nnc(n2c3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C23H19N5O4S/c1-15(22(30)24-17-9-11-19(12-10-17)28(31)32)33-23-26-25-21(16-7-13-20(29)14-8-16)27(23)18-5-3-2-4-6-18/h2-15,29H,1H3,(H,24,30)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,28,32,7,11,8,10,29,31,2,27,6,21,9,30,19,3,16,5,18,17,20,12,33,4,13,14,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:33cCCCONCCCCCCN+OO-SCNNCNCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s19;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N5O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.02343 |
Area: | 684.396 |
Solvation: | -9.08646 |
Coulombic: | -62.107 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.494 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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