Chemical ID: 3874490

CCCCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccncc2
Chemical ID:
3874490
Name [?]:
2-[[4-butyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CCCCn1c(nnc1SCC(=O)NC(C)(C)C)c2ccncc2
InChi [?]:
InChI=1/C17H25N5OS/c1-5-6-11-22-15(13-7-9-18-10-8-13)20-21-16(22)24-12-14(23)19-17(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,16,17,18,2,3,20,24,21,23,4,11,19,12,6,9,15,22,14,7,8,5,13,10/E:(2,3,4)(7,8)(9,10)/rA:24nCCCCNCNNCSCCONCCCCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;s15;s15;s6;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H25N5OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.5617
Area:582.391
Solvation:-2.99811
Coulombic:-37.6475
Bond Count [?]
All:25
Single:19
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:347.479
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.36
LogP (Chemaxon):1.87

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Descriptor Annotations

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