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Chemical ID: 3933728
Chemical ID:
3933728
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methyl-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)C)C(C)C
InChi [?]:
InChI=1/C17H24N4O2S/c1-6-21-16(11(2)3)19-20-17(21)24-10-15(22)18-13-9-12(4)7-8-14(13)23-5/h7-9,11H,6,10H2,1-5H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,21,20,2,16,17,14,9,22,15,13,18,10,4,7,12,5,6,3,11,19,8/E:(2,3)/rA:24nCCNCNNCSCCONCCCCCCOCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8359 |
Area: | 581.772 |
Solvation: | -3.70838 |
Coulombic: | -39.85 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 348.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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