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Chemical ID: 4465246
Chemical ID:
4465246
Name [?]:
N-(4-diethylaminophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)N(CC)CC
InChi [?]:
InChI=1/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)17-12-7-9-13(10-8-12)21(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,17,22)(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,23,2,20,22,14,18,15,17,9,13,16,3,10,5,12,4,7,6,19,11,8/E:(2,3)(5,6)(7,8)(9,10)/rA:23nCCCNCNNSCCONCCCCCCNCCCC/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23N5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1486 |
Area: | 572.962 |
Solvation: | -3.17542 |
Coulombic: | -41.7137 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 333.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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