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Chemical ID: 4211988
Chemical ID:
4211988
Name [?]:
N-(2-chlorophenyl)-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(C)Cc1[nH]c(nn1)SCC(=O)Nc2ccccc2Cl
InChi [?]:
InChI=1/C14H17ClN4OS/c1-9(2)7-12-17-14(19-18-12)21-8-13(20)16-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,18,17,19,16,4,11,2,20,15,5,12,7,21,14,6,9,8,13,10/E:(1,2)/rA:21nCCCCCNCNNSCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;d5s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17ClN4OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9607 |
Area: | 536.358 |
Solvation: | -2.44823 |
Coulombic: | -37.6397 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.83 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.46 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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