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Chemical ID: 7249231
Chemical ID:
7249231
Name [?]:
2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)-acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)C)C)O
InChi [?]:
InChI=1/C16H22N4O2S/c1-5-6-20-15(22)18-19-16(20)23-9-13(21)17-14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3,(H,17,21)(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,2,3,18,16,10,17,19,15,11,14,5,8,13,6,7,4,12,23,9/E:(3,4)(7,8)(11,12)/rA:23nCCCNCNNCSCCONCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2S |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6869 |
Area: | 557.553 |
Solvation: | -3.2519 |
Coulombic: | -50.454 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.438 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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