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Chemical ID: 7249232
Chemical ID:
7249232
Name [?]:
N-(2-ethyl-6-methyl-phenyl)-2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2c(cccc2CC)C)O
InChi [?]:
InChI=1/C16H22N4O2S/c1-4-9-20-15(22)18-19-16(20)23-10-13(21)17-14-11(3)7-6-8-12(14)5-2/h6-8H,4-5,9-10H2,1-3H3,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,21,22,2,20,17,16,18,3,10,15,19,11,14,5,8,13,6,7,4,12,23,9/rA:23nCCCNCNNCSCCONCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2S |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7065 |
Area: | 557.508 |
Solvation: | -3.23119 |
Coulombic: | -51.0645 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.438 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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