Chemical ID: 4463363

Cn1c(nnc1SCC(=O)Nc2ccccc2Cl)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
4463363
Name [?]:
N-(2-chlorophenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccccc2Cl)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14ClN5O3S/c1-22-16(11-5-4-6-12(9-11)23(25)26)20-21-17(22)27-10-15(24)19-14-8-3-2-7-13(14)18/h2-9H,10H2,1H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,15,14,21,20,22,16,13,24,8,19,23,17,12,9,3,6,18,11,4,5,2,25,10,26,27,7/E:(25,26)/CRV:23.5/rA:27nCNCNNCSCCONCCCCCCClCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s3;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14ClN5O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:6.95378
Area:613.781
Solvation:-8.39073
Coulombic:-45.0558
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:403.844
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.92
LogP (Chemaxon):3.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue