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Chemical ID: 5389566
Chemical ID:
5389566
Name [?]:
2-[[4-allyl-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3C)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H25N5O4S/c1-5-10-27-21(13-32-20-9-6-15(2)11-17(20)4)25-26-23(27)33-14-22(29)24-19-8-7-18(28(30)31)12-16(19)3/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:18,1,30,8,17,3,26,25,4,16,7,28,10,20,2,29,6,27,24,5,11,21,14,23,12,13,15,31,22,32,33,9,19/E:(30,31)/CRV:28.5/rA:33nCCCCCCCCOCCNNCNCCCSCCONCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N5O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66095 |
Area: | 725.792 |
Solvation: | -9.48384 |
Coulombic: | -53.0932 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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