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Chemical ID: 5149165
Chemical ID:
5149165
Name [?]:
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)[N+](=O)[O-])c3ccc(cc3)O
InChi [?]:
InChI=1/C17H15N5O4S/c1-21-16(11-5-7-14(23)8-6-11)19-20-17(21)27-10-15(24)18-12-3-2-4-13(9-12)22(25)26/h2-9,23H,10H2,1H3,(H,18,24)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,22,26,23,25,17,8,21,12,16,24,9,3,6,11,4,5,2,18,27,10,19,20,7/E:(5,6)(7,8)(25,26)/CRV:22.5/rA:27nCNCNNCSCCONCCCCCCN+OO-CCCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s3;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.42559 |
Area: | 598.805 |
Solvation: | -9.54453 |
Coulombic: | -59.5878 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.398 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.89 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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