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Chemical ID: 4464178
Chemical ID:
4464178
Name [?]:
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C23H28N4O2S/c1-5-18-9-7-8-16(3)22(18)24-21(28)15-30-23-26-25-20(27(23)6-2)14-17-10-12-19(29-4)13-11-17/h7-13H,5-6,14-15H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,30,29,2,19,5,6,4,23,27,24,26,21,12,7,22,3,25,17,10,8,14,9,16,15,18,11,28,13/E:(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;d23;s24;d25;d22s26;s25;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.207 |
Area: | 672.872 |
Solvation: | -4.61478 |
Coulombic: | -39.7942 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.6 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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