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Chemical ID: 4459087
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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