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Chemical ID: 5306243
Chemical ID:
5306243
Name [?]:
N-(4-dimethylaminophenyl)-2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)N(C)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C21H25N5OS/c1-5-26-20(16-8-6-15(2)7-9-16)23-24-21(26)28-14-19(27)22-17-10-12-18(13-11-17)25(3)4/h6-13H,5,14H2,1-4H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,28,20,21,2,24,26,23,27,14,18,15,17,9,25,22,13,16,10,4,7,12,5,6,19,3,11,8/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCNCNNCSCCONCCCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6312 |
Area: | 639.366 |
Solvation: | -3.35292 |
Coulombic: | -39.7208 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.6 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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