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Chemical ID: 5396565
Chemical ID:
5396565
Name [?]:
2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2C)SCCOc3ccccc3OC
InChi [?]:
InChI=1/C21H24N4O3S/c1-15-8-4-5-9-16(15)22-20(26)14-19-23-24-21(25(19)2)29-13-12-28-18-11-7-6-10-17(18)27-3/h4-11H,12-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,17,29,4,5,25,24,3,6,26,23,20,19,11,2,7,27,22,12,9,15,8,13,14,16,10,28,21,18/rA:29nCCCCCCCNCOCCNNCNCSCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86666 |
Area: | 664.308 |
Solvation: | -6.74105 |
Coulombic: | -45.8933 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.43 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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