Chemical ID: 4237848

Cn1c(nnc1SCC(=O)N2CCCC2)c3ccc(cc3)[N+](=O)[O-]
Chemical ID:
4237848
Name [?]:
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)N2CCCC2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H17N5O3S/c1-18-14(11-4-6-12(7-5-11)20(22)23)16-17-15(18)24-10-13(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,17,21,18,20,12,15,8,16,19,9,3,6,4,5,2,11,22,10,23,24,7/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:20.5/rA:24nCNCNNCSCCONCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s3;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N5O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:5.48704
Area:554.554
Solvation:-8.3768
Coulombic:-39.3632
Bond Count [?]
All:26
Single:19
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:347.393
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.38
LogP (Chemaxon):1.66

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Descriptor Annotations

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