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Chemical ID: 3859071
Chemical ID:
3859071
Name [?]:
N,N-diethyl-2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(CC)CC)c2ccc(cc2)S(=O)(=O)N3CCCC3
InChi [?]:
InChI=1/C20H29N5O3S2/c1-4-23(5-2)18(26)15-29-20-22-21-19(25(20)6-3)16-9-11-17(12-10-16)30(27,28)24-13-7-8-14-24/h9-12H,4-8,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:14,16,1,13,15,2,28,29,18,22,19,21,27,30,9,17,20,10,4,7,5,6,12,26,3,11,24,25,8,23/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(27,28)/CRV:30.6/rA:30nCCNCNNCSCCONCCCCCCCCCCSOONCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s12;s15;s4;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29N5O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2566 |
Area: | 686.345 |
Solvation: | -3.90206 |
Coulombic: | -35.5879 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 451.608 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 1.86 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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