Chemical ID: 3859071

CCn1c(nnc1SCC(=O)N(CC)CC)c2ccc(cc2)S(=O)(=O)N3CCCC3
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

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Experimental Annotations

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Descriptor Annotations

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