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Chemical ID: 7430551
Chemical ID:
7430551
Name [?]:
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])COc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C18H15Cl2N5O4S/c1-24-16(9-29-15-7-2-11(19)8-14(15)20)22-23-18(24)30-10-17(26)21-12-3-5-13(6-4-12)25(27)28/h2-8H,9-10H2,1H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,25,13,17,14,16,24,27,21,8,26,12,15,28,23,3,9,6,30,29,11,4,5,2,18,10,19,20,22,7/E:(3,4)(5,6)(27,28)/CRV:25.5/rA:30nCNCNNCSCCONCCCCCCN+OO-COCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15Cl2N5O4S |
All Atoms: | 45 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39625 |
Area: | 701.392 |
Solvation: | -10.1386 |
Coulombic: | -51.1745 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 468.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.23 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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