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Chemical ID: 4454807
Chemical ID:
4454807
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2C)C)Cc3ccccc3
InChi [?]:
InChI=1/C21H24N4OS/c1-4-25-19(13-17-10-6-5-7-11-17)23-24-21(25)27-14-20(26)22-18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,19,2,25,24,26,15,16,23,27,14,21,9,17,18,22,13,4,10,7,12,5,6,3,11,8/E:(6,7)(10,11)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s17;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3583 |
Area: | 620.214 |
Solvation: | -3.14705 |
Coulombic: | -33.4164 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.43 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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