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Chemical ID: 5377300
Chemical ID:
5377300
Name [?]:
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C)C)COc3ccc(cc3C)C
InChi [?]:
InChI=1/C23H28N4O2S/c1-6-27-21(13-29-20-10-7-15(2)11-18(20)5)25-26-23(27)30-14-22(28)24-19-9-8-16(3)17(4)12-19/h7-12H,6,13-14H2,1-5H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,30,20,19,29,2,25,15,14,24,27,18,21,9,26,16,17,28,13,23,4,10,7,12,5,6,3,11,22,8/rA:30nCCNCNNCSCCONCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9323 |
Area: | 687.873 |
Solvation: | -4.26454 |
Coulombic: | -40.5038 |
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: | 6.17 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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