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Chemical ID: 3934182
Chemical ID:
3934182
Name [?]:
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)C4CC4
InChi [?]:
InChI=1/C21H22N4OS/c1-2-24-20(16-13-14-16)22-23-21(24)27-15-19(26)25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,22,15,17,21,23,14,18,20,24,26,27,9,25,13,19,10,4,7,5,6,3,12,11,8/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s12;s19;d20;s21;d22;d19s23;s4;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5827 |
Area: | 614.483 |
Solvation: | -2.7794 |
Coulombic: | -29.4681 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.15 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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