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Chemical ID: 4481385
Chemical ID:
4481385
Name [?]:
2-[[4-allyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H23N5O5S/c1-4-11-26-20(13-32-18-8-6-17(31-3)7-9-18)24-25-22(26)33-14-21(28)23-19-10-5-16(27(29)30)12-15(19)2/h4-10,12H,1,11,13-14H2,2-3H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:20,1,30,19,5,25,27,24,28,6,18,3,21,11,2,4,26,23,7,16,9,13,8,15,14,17,31,10,32,33,29,22,12/E:(6,7)(8,9)(29,30)/CRV:27.5/rA:33nCCCCCCCNCOCSCNNCNCCCCOCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s4;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N5O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22112 |
Area: | 728.426 |
Solvation: | -10.9895 |
Coulombic: | -59.313 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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