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Chemical ID: 3928290
Chemical ID:
3928290
Name [?]:
2-[[5-isopropyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CCOC)C(C)C
InChi [?]:
InChI=1/C17H24N4O2S/c1-12(2)16-19-20-17(21(16)9-10-23-4)24-11-15(22)18-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:23,24,1,21,3,7,4,6,18,19,11,22,2,5,9,16,13,8,15,14,17,10,20,12/E:(1,2)(5,6)(7,8)/rA:24nCCCCCCCNCOCSCNNCNCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s16;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6983 |
Area: | 593.333 |
Solvation: | -4.13506 |
Coulombic: | -40.2548 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 348.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.61 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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