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Chemical ID: 3904454
Chemical ID:
3904454
Name [?]:
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccccc1NC(=O)CSc2nnnn2c3cc(cc(c3)C)C
InChi [?]:
InChI=1/C19H21N5O2S/c1-4-26-17-8-6-5-7-16(17)20-18(25)12-27-19-21-22-23-24(19)15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,7,6,8,5,23,25,21,13,24,22,20,9,4,11,15,10,16,17,18,19,12,3,14/E:(2,3)(10,11)(13,14)/rA:27nCCOCCCCCCNCOCSCNNNNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0925 |
Area: | 619.323 |
Solvation: | -3.39054 |
Coulombic: | -35.5424 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.02 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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