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Chemical ID: 5551402
Chemical ID:
5551402
Name [?]:
N-(2,3-dichlorophenyl)-2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2cccc(c2Cl)Cl)O
InChi [?]:
InChI=1/C13H14Cl2N4O2S/c1-2-6-19-12(21)17-18-13(19)22-7-10(20)16-9-5-3-4-8(14)11(9)15/h3-5H,2,6-7H2,1H3,(H,16,20)(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,3,10,18,14,11,19,5,8,21,20,13,6,7,4,12,22,9/rA:22nCCCNCNNCSCCONCCCCCCClClO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14Cl2N4O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0421 |
Area: | 558.504 |
Solvation: | -2.92051 |
Coulombic: | -51.9511 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.247 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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