Chemical ID: 4459087

CCn1c(nnc1SCC(=O)N2CCCC2)c3ccccc3
Chemical ID:
4459087
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCC2)c3ccccc3
InChi [?]:
InChI=1/C16H20N4OS/c1-2-20-15(13-8-4-3-5-9-13)17-18-16(20)22-12-14(21)19-10-6-7-11-19/h3-5,8-9H,2,6-7,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,14,15,18,22,13,16,9,17,10,4,7,5,6,12,3,11,8/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCNCNNCSCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s4;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N4OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.5236
Area:525.485
Solvation:-2.61356
Coulombic:-29.589
Bond Count [?]
All:24
Single:18
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:316.422
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.04
LogP (Chemaxon):2.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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