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Chemical ID: 5819704
Chemical ID:
5819704
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methyl-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)I)Cc3ccccc3
InChi [?]:
InChI=1/C20H21IN4OS/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-20(25)27-13-19(26)22-17-10-9-16(21)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,2,25,24,26,23,27,15,14,17,21,9,18,22,16,13,4,10,7,20,12,5,6,3,11,8/E:(5,6)(7,8)/rA:27nCCNCNNCSCCONCCCCCCCICCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21IN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2047 |
Area: | 648.719 |
Solvation: | -3.01323 |
Coulombic: | -33.3783 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 492.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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