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Chemical ID: 5415155
Chemical ID:
5415155
Name [?]:
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-isopropylphenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCc2nnc(n2C)SCC(=O)Nc3ccccc3C(C)C
InChi [?]:
InChI=1/C23H28N4O2S/c1-15(2)18-8-6-7-9-19(18)24-22(28)14-30-23-26-25-21(27(23)5)13-29-20-11-10-16(3)12-17(20)4/h6-12,15H,13-14H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:29,30,1,8,16,25,24,26,23,3,4,7,10,18,28,2,6,27,22,5,11,19,14,21,12,13,15,20,9,17/E:(1,2)/rA:30nCCCCCCCCOCCNNCNCSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0296 |
Area: | 692.734 |
Solvation: | -4.28875 |
Coulombic: | -41.3068 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.07 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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