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Chemical ID: 5563033
Chemical ID:
5563033
Name [?]:
N-(5-chloro-2-nitro-phenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc(c(c1)c2nnc(n2C3CCCC3)SCC(=O)Nc4cc(ccc4[N+](=O)[O-])Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2N5O3S/c22-13-9-10-18(28(30)31)17(11-13)24-19(29)12-32-21-26-25-20(15-7-3-4-8-16(15)23)27(21)14-5-1-2-6-14/h3-4,7-11,14H,1-2,5-6,12H2,(H,24,29)
InChi Info:
AuxInfo=1/1/N:14,15,1,2,13,16,6,3,25,26,23,18,24,12,5,4,22,27,19,7,10,31,32,21,8,9,11,28,20,29,30,17/E:(1,2)(5,6)(30,31)/CRV:28.5/rA:32nCCCCCCCNNCNCCCCCSCCONCCCCCCN+OO-ClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s12s15;s10;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19Cl2N5O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1457 |
Area: | 697.179 |
Solvation: | -7.28376 |
Coulombic: | -47.7066 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 492.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.45 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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