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Chemical ID: 5132236
Chemical ID:
5132236
Name [?]:
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2C)c3ccc(cc3)O
InChi [?]:
InChI=1/C18H17N5O4S/c1-11-3-6-13(9-15(11)23(26)27)19-16(25)10-28-18-21-20-17(22(18)2)12-4-7-14(24)8-5-12/h3-9,24H,10H2,1-2H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:1,21,3,23,27,4,24,26,6,14,2,22,5,25,7,12,19,16,11,18,17,20,8,28,13,9,10,15/E:(4,5)(7,8)(26,27)/CRV:23.5/rA:28nCCCCCCCN+OO-NCOCSCNNCNCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.65051 |
Area: | 620.64 |
Solvation: | -8.86548 |
Coulombic: | -60.3612 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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