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Chemical ID: 5301546
Chemical ID:
5301546
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC=C)c3ccccc3)C
InChi [?]:
InChI=1/C22H24N4OS/c1-4-14-26-21(18-11-7-6-8-12-18)24-25-22(26)28-15-19(27)23-20-16(3)10-9-13-17(20)5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,28,20,2,25,24,26,5,6,23,27,4,19,12,7,3,22,10,8,17,14,9,16,15,18,11,13/E:(7,8)(11,12)/rA:28nCCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.614 |
Area: | 622.495 |
Solvation: | -2.94839 |
Coulombic: | -36.278 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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